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Azepanes

Azepanes

Organic heterocyclic compounds that consist of a seven-membered ring composed of six carbon atoms, one nitrogen atom, and thirteen hydrogen atoms; these compounds are cyclic secondary amines.
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1 – 15 of 19 results
1

1,8-Diazabicyclo[5.4.0]undec-7-ene, 98+%, Thermo Scientific Chemicals

CAS: 6674-22-2 MDL Number: MFCD00006930 InChI Key: GQHTUMJGOHRCHB-UHFFFAOYSA-N Synonym: 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene PubChem CID: 81184 IUPAC Name: 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine SMILES: C1CCC2=NCCCN2CC1

PubChem CID 81184
CAS 6674-22-2
MDL Number MFCD00006930
SMILES C1CCC2=NCCCN2CC1
Synonym 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene
IUPAC Name 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
InChI Key GQHTUMJGOHRCHB-UHFFFAOYSA-N
2

1,8-Diazabicyclo[5.4.0]undec-7-ene, 98+%, Thermo Scientific Chemicals

CAS: 6674-22-2 Molecular Formula: C9H16N2 Molecular Weight (g/mol): 152.241 MDL Number: MFCD00006930 InChI Key: GQHTUMJGOHRCHB-UHFFFAOYSA-N Synonym: 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene PubChem CID: 81184 IUPAC Name: 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine SMILES: C1CCC2=NCCCN2CC1

PubChem CID 81184
CAS 6674-22-2
Molecular Weight (g/mol) 152.241
MDL Number MFCD00006930
SMILES C1CCC2=NCCCN2CC1
Synonym 1,8-diazabicyclo 5.4.0 undec-7-ene,2,3,4,6,7,8,9,10-octahydropyrimido 1,2-a azepine,polycat dbu,dbu,unii-h1ilj6ibux,pyrimido 1,2-a azepine, 2,3,4,6,7,8,9,10-octahydro,1,8-diazabicyclo 5.4.0-7-undecene,h1ilj6ibux,1,8-diazabicyclo 5,4,0 undec-7-ene
IUPAC Name 2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
InChI Key GQHTUMJGOHRCHB-UHFFFAOYSA-N
Molecular Formula C9H16N2
3

Hexamethyleneimine, 98+%, Thermo Scientific Chemicals

CAS: 111-49-9 Molecular Formula: C6H13N Molecular Weight (g/mol): 99.177 MDL Number: MFCD00006934 InChI Key: ZSIQJIWKELUFRJ-UHFFFAOYSA-N Synonym: hexamethyleneimine,homopiperidine,hexahydroazepine,hexahydro-1h-azepine,perhydroazepine,1h-azepine, hexahydro,hexamethylenimine,azacycloheptane,azepan,hexamethylene imine PubChem CID: 8119 ChEBI: CHEBI:32616 IUPAC Name: azepane SMILES: C1CCCNCC1

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PubChem CID 8119
CAS 111-49-9
Molecular Weight (g/mol) 99.177
ChEBI CHEBI:32616
MDL Number MFCD00006934
SMILES C1CCCNCC1
Synonym hexamethyleneimine,homopiperidine,hexahydroazepine,hexahydro-1h-azepine,perhydroazepine,1h-azepine, hexahydro,hexamethylenimine,azacycloheptane,azepan,hexamethylene imine
IUPAC Name azepane
InChI Key ZSIQJIWKELUFRJ-UHFFFAOYSA-N
Molecular Formula C6H13N
4

Azelastine hydrochloride, Thermo Scientific Chemicals

CAS: 79307-93-0 Molecular Formula: C22H25Cl2N3O Molecular Weight (g/mol): 418.36 MDL Number: MFCD00242783 InChI Key: YEJAJYAHJQIWNU-UHFFFAOYNA-N IUPAC Name: hydrogen 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one chloride SMILES: [H+].[Cl-].CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O

CAS 79307-93-0
Molecular Weight (g/mol) 418.36
MDL Number MFCD00242783
SMILES [H+].[Cl-].CN1CCCC(CC1)N1N=C(CC2=CC=C(Cl)C=C2)C2=CC=CC=C2C1=O
IUPAC Name hydrogen 4-[(4-chlorophenyl)methyl]-2-(1-methylazepan-4-yl)-1,2-dihydrophthalazin-1-one chloride
InChI Key YEJAJYAHJQIWNU-UHFFFAOYNA-N
Molecular Formula C22H25Cl2N3O
5

N-BOC-Hexahydro-1H-azepin-4-one, 97%, Thermo Scientific Chemicals

CAS: 188975-88-4 Molecular Formula: C11H19NO3 Molecular Weight (g/mol): 213.28 MDL Number: MFCD03788435 InChI Key: PMLBUVZPRKXMOX-UHFFFAOYSA-N Synonym: n-boc-hexahydro-1h-azepin-4-one,1-boc-hexahydro-1h-azepin-4-one,4-oxoazepane-1-carboxylic acid tert-butyl ester,1-boc-homopiperazin-4-one,1-boc-4-azepanone,n-boc-hexahydro-1h-azepine-4-one,tert-butyl hexahydro-4-oxo-1h-azepine-1-carboxylate,1-tert-butoxycarbonyl-4-oxoazepane,4-oxo-azepane-1-carboxylic acid tert-butyl ester,1,1-dimethylethyl 4-oxohexahydro-1h-azepine-1-carboxylate PubChem CID: 1512679 IUPAC Name: tert-butyl 4-oxoazepane-1-carboxylate SMILES: CC(C)(C)OC(=O)N1CCCC(=O)CC1

PubChem CID 1512679
CAS 188975-88-4
Molecular Weight (g/mol) 213.28
MDL Number MFCD03788435
SMILES CC(C)(C)OC(=O)N1CCCC(=O)CC1
Synonym n-boc-hexahydro-1h-azepin-4-one,1-boc-hexahydro-1h-azepin-4-one,4-oxoazepane-1-carboxylic acid tert-butyl ester,1-boc-homopiperazin-4-one,1-boc-4-azepanone,n-boc-hexahydro-1h-azepine-4-one,tert-butyl hexahydro-4-oxo-1h-azepine-1-carboxylate,1-tert-butoxycarbonyl-4-oxoazepane,4-oxo-azepane-1-carboxylic acid tert-butyl ester,1,1-dimethylethyl 4-oxohexahydro-1h-azepine-1-carboxylate
IUPAC Name tert-butyl 4-oxoazepane-1-carboxylate
InChI Key PMLBUVZPRKXMOX-UHFFFAOYSA-N
Molecular Formula C11H19NO3
6

Hexamethyleneimine, 99%, Thermo Scientific Chemicals

CAS: 111-49-9 Molecular Formula: C6H13N Molecular Weight (g/mol): 99.17 MDL Number: MFCD00006934 InChI Key: ZSIQJIWKELUFRJ-UHFFFAOYSA-N Synonym: hexamethyleneimine,homopiperidine,hexahydroazepine,hexahydro-1h-azepine,perhydroazepine,1h-azepine, hexahydro,hexamethylenimine,azacycloheptane,azepan,hexamethylene imine PubChem CID: 8119 ChEBI: CHEBI:32616 IUPAC Name: azepane SMILES: C1CCCNCC1

PubChem CID 8119
CAS 111-49-9
Molecular Weight (g/mol) 99.17
ChEBI CHEBI:32616
MDL Number MFCD00006934
SMILES C1CCCNCC1
Synonym hexamethyleneimine,homopiperidine,hexahydroazepine,hexahydro-1h-azepine,perhydroazepine,1h-azepine, hexahydro,hexamethylenimine,azacycloheptane,azepan,hexamethylene imine
IUPAC Name azepane
InChI Key ZSIQJIWKELUFRJ-UHFFFAOYSA-N
Molecular Formula C6H13N
7

3-(1-Azepanyl)-2,2-dimethylpropylamine, ≥95%, Thermo Scientific™

CAS: 845885-85-0 Molecular Formula: C11H24N2 Molecular Weight (g/mol): 184.327 MDL Number: MFCD06200874 InChI Key: SUDFIJJDSKVMSO-UHFFFAOYSA-N Synonym: 3-azepan-1-yl-2,2-dimethylpropan-1-amine,3-1-azepanyl-2,2-dimethylpropylamine,3-azepan-1-yl-2,2-dimethyl-propylamine,1h-azepine-1-propanamine,hexahydro-b,b-dimethyl,3-azaperhydroepinyl-2,2-dimethylpropylamine PubChem CID: 2794705 IUPAC Name: 3-(azepan-1-yl)-2,2-dimethylpropan-1-amine SMILES: CC(C)(CN)CN1CCCCCC1

PubChem CID 2794705
CAS 845885-85-0
Molecular Weight (g/mol) 184.327
MDL Number MFCD06200874
SMILES CC(C)(CN)CN1CCCCCC1
Synonym 3-azepan-1-yl-2,2-dimethylpropan-1-amine,3-1-azepanyl-2,2-dimethylpropylamine,3-azepan-1-yl-2,2-dimethyl-propylamine,1h-azepine-1-propanamine,hexahydro-b,b-dimethyl,3-azaperhydroepinyl-2,2-dimethylpropylamine
IUPAC Name 3-(azepan-1-yl)-2,2-dimethylpropan-1-amine
InChI Key SUDFIJJDSKVMSO-UHFFFAOYSA-N
Molecular Formula C11H24N2
8

2-(Hexamethyleneimino)ethyl chloride hydrochloride, 98%, Thermo Scientific Chemicals

CAS: 26487-67-2 Molecular Formula: C8H17Cl2N Molecular Weight (g/mol): 198.131 MDL Number: MFCD00012842 InChI Key: ZQDSOUPBYJIPNM-UHFFFAOYSA-N Synonym: 1-2-chloroethyl azepane hydrochloride,2-hexamethyleneimino ethyl chloride hydrochloride,1h-azepine, hydrochloride,2-chloroethylhexamethylenemine hydrochloride,1-2-chloroethyl hexamethyleneimine hydrochloride,2-chloroethyl hexamethylene imine hydrochloride,2-chloroethyl azaperhydroepine, chloride,pubchem21389,1-2-chloroethyl azepane hcl,wln: t7ntj a2g &gh PubChem CID: 24188283 IUPAC Name: 1-(2-chloroethyl)azepane;hydrochloride SMILES: C1CCCN(CC1)CCCl.Cl

PubChem CID 24188283
CAS 26487-67-2
Molecular Weight (g/mol) 198.131
MDL Number MFCD00012842
SMILES C1CCCN(CC1)CCCl.Cl
Synonym 1-2-chloroethyl azepane hydrochloride,2-hexamethyleneimino ethyl chloride hydrochloride,1h-azepine, hydrochloride,2-chloroethylhexamethylenemine hydrochloride,1-2-chloroethyl hexamethyleneimine hydrochloride,2-chloroethyl hexamethylene imine hydrochloride,2-chloroethyl azaperhydroepine, chloride,pubchem21389,1-2-chloroethyl azepane hcl,wln: t7ntj a2g &gh
IUPAC Name 1-(2-chloroethyl)azepane;hydrochloride
InChI Key ZQDSOUPBYJIPNM-UHFFFAOYSA-N
Molecular Formula C8H17Cl2N
9

8-Oxa-3-azabicyclo[3.2.1]octane hydrochloride, 97%, Thermo Scientific Chemicals

CAS: 54745-74-3 Molecular Formula: C6H12ClNO Molecular Weight (g/mol): 149.62 MDL Number: MFCD17926456,MFCD09800611 InChI Key: XADOTNAXKKFKDY-UHFFFAOYNA-N Synonym: 8-oxa-3-azabicyclo 3.2.1 octane hydrochloride,8-oxa-3-azabicyclo 3,2,1 octane hydrochloride,8-oxa-3-azabicyclo 3.2.1 octane hcl,8-oxa-3-azabicyclo 3.2.1 octanehydrochloride,8-oxa-3-azabicyclo 3.2.1 octane, hydrochloride,8-oxa-3-aza-bicyclo 3.2.1 octane hydrochloride,8-oxa-3-azabicyclooctane hydrochloride,8-oxa-3-azabicyclo 3.2.1 octane-hcl,8-oxa-3-aza-bicyclo 3.2.1 octane hcl PubChem CID: 21983536 SMILES: Cl.C1CC2CNCC1O2

PubChem CID 21983536
CAS 54745-74-3
Molecular Weight (g/mol) 149.62
MDL Number MFCD17926456,MFCD09800611
SMILES Cl.C1CC2CNCC1O2
Synonym 8-oxa-3-azabicyclo 3.2.1 octane hydrochloride,8-oxa-3-azabicyclo 3,2,1 octane hydrochloride,8-oxa-3-azabicyclo 3.2.1 octane hcl,8-oxa-3-azabicyclo 3.2.1 octanehydrochloride,8-oxa-3-azabicyclo 3.2.1 octane, hydrochloride,8-oxa-3-aza-bicyclo 3.2.1 octane hydrochloride,8-oxa-3-azabicyclooctane hydrochloride,8-oxa-3-azabicyclo 3.2.1 octane-hcl,8-oxa-3-aza-bicyclo 3.2.1 octane hcl
InChI Key XADOTNAXKKFKDY-UHFFFAOYNA-N
Molecular Formula C6H12ClNO
10

N-(2-Hydroxyethyl)hexamethyleneimine, 95%, Thermo Scientific Chemicals

CAS: 20603-00-3 Molecular Formula: C8H17NO Molecular Weight (g/mol): 143.23 MDL Number: MFCD00020988 InChI Key: VMRYMOMQCYSPHS-UHFFFAOYSA-N Synonym: 2-azepan-1-yl ethanol,hexahydro-1h-azepine-1-ethanol,n-2-hydroxyethyl hexamethyleneimine,2-azepan-1-yl ethan-1-ol,2-hexamethyleneimino ethanol,2-azaperhydroepinylethan-1-ol,2-azepan-1-ylethan-1-ol,2-azepan-1-yl ;ethanol,2-n-hexamethyleneimino ethanol,1-2-hydroxyethyl homopiperidine PubChem CID: 88615 IUPAC Name: 2-(azepan-1-yl)ethanol SMILES: C1CCCN(CC1)CCO

PubChem CID 88615
CAS 20603-00-3
Molecular Weight (g/mol) 143.23
MDL Number MFCD00020988
SMILES C1CCCN(CC1)CCO
Synonym 2-azepan-1-yl ethanol,hexahydro-1h-azepine-1-ethanol,n-2-hydroxyethyl hexamethyleneimine,2-azepan-1-yl ethan-1-ol,2-hexamethyleneimino ethanol,2-azaperhydroepinylethan-1-ol,2-azepan-1-ylethan-1-ol,2-azepan-1-yl ;ethanol,2-n-hexamethyleneimino ethanol,1-2-hydroxyethyl homopiperidine
IUPAC Name 2-(azepan-1-yl)ethanol
InChI Key VMRYMOMQCYSPHS-UHFFFAOYSA-N
Molecular Formula C8H17NO
11

N-Boc-hexahydro-1H-azepin-4-one, 98%, Thermo Scientific Chemicals

CAS: 188975-88-4 Molecular Formula: C11H19NO3 Molecular Weight (g/mol): 213.28 MDL Number: MFCD03788435 InChI Key: PMLBUVZPRKXMOX-UHFFFAOYSA-N Synonym: n-boc-hexahydro-1h-azepin-4-one,1-boc-hexahydro-1h-azepin-4-one,4-oxoazepane-1-carboxylic acid tert-butyl ester,1-boc-homopiperazin-4-one,1-boc-4-azepanone,n-boc-hexahydro-1h-azepine-4-one,tert-butyl hexahydro-4-oxo-1h-azepine-1-carboxylate,1-tert-butoxycarbonyl-4-oxoazepane,4-oxo-azepane-1-carboxylic acid tert-butyl ester,1,1-dimethylethyl 4-oxohexahydro-1h-azepine-1-carboxylate PubChem CID: 1512679 IUPAC Name: tert-butyl 4-oxoazepane-1-carboxylate SMILES: CC(C)(C)OC(=O)N1CCCC(=O)CC1

PubChem CID 1512679
CAS 188975-88-4
Molecular Weight (g/mol) 213.28
MDL Number MFCD03788435
SMILES CC(C)(C)OC(=O)N1CCCC(=O)CC1
Synonym n-boc-hexahydro-1h-azepin-4-one,1-boc-hexahydro-1h-azepin-4-one,4-oxoazepane-1-carboxylic acid tert-butyl ester,1-boc-homopiperazin-4-one,1-boc-4-azepanone,n-boc-hexahydro-1h-azepine-4-one,tert-butyl hexahydro-4-oxo-1h-azepine-1-carboxylate,1-tert-butoxycarbonyl-4-oxoazepane,4-oxo-azepane-1-carboxylic acid tert-butyl ester,1,1-dimethylethyl 4-oxohexahydro-1h-azepine-1-carboxylate
IUPAC Name tert-butyl 4-oxoazepane-1-carboxylate
InChI Key PMLBUVZPRKXMOX-UHFFFAOYSA-N
Molecular Formula C11H19NO3
12

AK 7, Tocris Bioscience™

CAS: 420831-40-9 Molecular Formula: C19H21BrN2O3S Molecular Weight (g/mol): 437.35 MDL Number: MFCD03140195 InChI Key: IYAYHZZWYNXHEQ-UHFFFAOYSA-N Synonym: ak-7,3-azepan-1-ylsulfonyl-n-3-bromophenyl benzamide,ak 7,3-azepane-1-sulfonyl-n-3-bromophenyl benzamide,3-1-azepanylsulfonyl-n-3-bromophenyl benzamide,sirt2 inhibitor, ak-7,sirt2 inhibitor ii ak-7,benzamide, n-3-bromophenyl-3-hexahydro-1h-azepin-1-yl sulfonyl,ak hplc,n-3-bromophenyl-3-hexahydro-1h-azepin-1-yl sulfonyl benzamide PubChem CID: 1328033 IUPAC Name: 3-(azepane-1-sulfonyl)-N-(3-bromophenyl)benzamide SMILES: BrC1=CC=CC(NC(=O)C2=CC(=CC=C2)S(=O)(=O)N2CCCCCC2)=C1

PubChem CID 1328033
CAS 420831-40-9
Molecular Weight (g/mol) 437.35
MDL Number MFCD03140195
SMILES BrC1=CC=CC(NC(=O)C2=CC(=CC=C2)S(=O)(=O)N2CCCCCC2)=C1
Synonym ak-7,3-azepan-1-ylsulfonyl-n-3-bromophenyl benzamide,ak 7,3-azepane-1-sulfonyl-n-3-bromophenyl benzamide,3-1-azepanylsulfonyl-n-3-bromophenyl benzamide,sirt2 inhibitor, ak-7,sirt2 inhibitor ii ak-7,benzamide, n-3-bromophenyl-3-hexahydro-1h-azepin-1-yl sulfonyl,ak hplc,n-3-bromophenyl-3-hexahydro-1h-azepin-1-yl sulfonyl benzamide
IUPAC Name 3-(azepane-1-sulfonyl)-N-(3-bromophenyl)benzamide
InChI Key IYAYHZZWYNXHEQ-UHFFFAOYSA-N
Molecular Formula C19H21BrN2O3S
13

Brepocitinib P-Tosylate, MedChemExpress

MedChemExpress Brepocitinib (PF-06700841) P-Tosylate is a potent dual Janus kinase 1 (JAK1) and TYK2 inhibitor with IC50s of 17 nM and 23 nM, respectively. Brepocitinib P-Tosylate also inhibits JAK2 and JAK3 with IC50s of 77 nM and 6.49 μM, respectively.

ENCOMPASS_PREFERRED
Molecular Weight (g/mol) 561.6
Color White
Physical Form Solid
Chemical Name or Material Brepocitinib P-Tosylate
Grade Research
SMILES O=C([C@H]1C(F)(F)C1)N2C3CN(C4=NC(NC5=CN(C)N=C5)=NC=C4)CC2CC3.O=S(C6=CC=C(C)C=C6)(O)=O
For Use With (Application) COVID-19-immunoregulation
Percent Purity 99.69%
CAS 2140301-96-6
Solubility Information DMSO : 62.5 mg/mL (111.29 mM; Need ultrasonic)
Synonym PF-06700841 P-Tosylate
Purity Grade Notes Research
Recommended Storage 4°C, sealed storage, away from moisture∣In solvent : -80°C, 6 months∣-20°C, 1 month (sealed storage, away from moisture)
Shelf Life 4°C, sealed storage, away from moisture∣In solvent : -80°C, 6 months∣-20°C, 1 month (sealed storage, away from moisture)
Molecular Formula C25H29F2N7O4S
Formula Weight 561.6
14

ANA-12, MedChemExpress

MedChemExpress ANA-12 is a potent and selective TrkB antagonist with IC50s of 45.6 nM and 41.1 μM for the high and low affinity sites, respectively.

ENCOMPASS_PREFERRED
Molecular Weight (g/mol) 407.49
Color White
Physical Form Solid
Chemical Name or Material ANA-12
Grade Research
SMILES O=C(C1=CC2=CC=CC=C2S1)NC3=CC=CC=C3C(NC4C(NCCCC4)=O)=O
For Use With (Application) Neuroscience-Neuromodulation
Percent Purity 99.3%
CAS 219766-25-3
Solubility Information DMSO : 9.09 mg/mL (22.31 mM; Need ultrasonic) ∣Ethanol : < 1 mg/mL (ultrasonic) (insoluble)
Health Hazard 1 H302
Purity Grade Notes Research
Recommended Storage Powder -20°C 3 years, 4°C 2 years∣In solvent -80°C 6 months, -20°C 1 month
Shelf Life Powder -20°C 3 years, 4°C 2 years∣In solvent -80°C 6 months, -20°C 1 month
Molecular Formula C22H21N3O3S
Formula Weight 407.49
15

Beperidium iodide, MedChemExpress

MedChemExpress Beperidium iodide shows a competitive antagonistic effect against acetylcholine receptor with a pA2 of 7.93.

ENCOMPASS_PREFERRED
Molecular Weight (g/mol) 527.44
Color White
Physical Form Solid
Chemical Name or Material Beperidium iodide
Grade Research
SMILES C[N+]1(CC)CCC(OC(C(C2=NOC3=C2C=CC=C3)N4CCCCCC4)=O)CC1.[I-]
For Use With (Application) COVID-19-immunoregulation
Percent Purity 99.79%
CAS 86434-57-3
Solubility Information DMSO : ≥ 100 mg/mL (189.60 mM)
Synonym SX 810
Purity Grade Notes Research
Recommended Storage 4°C, sealed storage, away from moisture and light∣In solvent : -80°C, 6 months∣-20°C, 1 month (sealed storage, away from moisture and light)
Shelf Life 4°C, sealed storage, away from moisture and light∣In solvent : -80°C, 6 months∣-20°C, 1 month (sealed storage, away from moisture and light)
Molecular Formula C23H34IN3O3
Formula Weight 527.44