2H-Azepin-2-one, 3-aminohexahydro-

HCID 102463CAS 17929-90-7
Substructure searchFind similar structures

Basic information

Standard SMILES
NC1CCCCNC1=O
InChIKey
BOWUOGIPSRVRSJ-UHFFFAOYSA-N
Molecular formula
C6H12N2O
Average molar mass
128.17 g/mol
Monoisotopic mass
128.094963

Overview

2-aminohexano-6-lactam is an amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine. It is an amino acid amide and a member of caprolactams. It is functionally related to an epsilon-caprolactam.

Names & identifiers

Preferred name
2H-Azepin-2-one, 3-aminohexahydro-
IUPAC
3-aminoazepan-2-one
English name
3-Amino-2-azepanone
Molecular formula
C6H12N2O
Molecular weight
128.17

Names & synonyms

3-aminoazepan-2-one671-42-12H-Azepin-2-one, 3-aminohexahydro-3-Aminohexahydro-2H-azepin-2-oneEINECS 211-584-3BOWUOGIPSRVRSJ-UHFFFAOYSA-DTXSID60883255NSC 522223RefChem:484224DTXCID90890073211-584-3InChI=1/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)
Show more names
3-AMINO-AZEPAN-2-ONE3-azanylazepan-2-oneDL-3-AMINOAZEPAN-2-ONEDL-3-Amino-caprolactamAminoepsilumcaprolactamDL-A-AMINO-E-CAPROLACTAMDL-3-AMINO-E-CAPROLACTAMdl-α-Amino-ε-caprolactamDL-Amino-omega-caprolactam
3-Amino-2-azepanone17929-90-7dl-Alpha-amino-epsilon-caprolactam2-aminohexano-6-lactamMFCD00064475(+/-)-alpha-Amino-omega-caprolactamalpha-amino-epsilon-caprolactamD-Lysine lactam

Database identifiers

CAS
17929-90-7、671-42-1
PubChem CID
102463
DTXSID
DTXSID60883255
ChEMBL
CHEMBL4538963
ChEBI
CHEBI:19471
UNII
VWM3WN8ZNT
EC Number
211-584-3
Nikkaji
J76.715H

Properties

Computed structural properties

XLogP
-0.5
Topological polar surface area
55.1 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
9

Physicochemical properties

Melting point
77 °C · 77°C
Boiling point
172 °C · 172 °C / 13mmHg
Flash point
137 °C · 137°C
storage temp.
2 · 2-8°C
CAS DataBase Reference
17929 · 17929-90-7
EPA Substance Registry System
2 H-Azepin-2-one, · 2H-Azepin-2-one, 3-aminohexahydro-(17929-90-7)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H332 (92.7%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

Safety data

F
10-23
wgk
3
risk_code
22-36/37/38-20/22
hazard_code
Xn
safety_code
26

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2H-Azepin-2-one, 3-aminohexahydro-: ACTIVE

Applications

Uses3-Aminoazepan-2-one is used in preparation of Triazolgoquinazolinamino Azepanones and Diazepanones as well as Triazoloquinazolinyl Amino Acid Amides as AHR inhibitors.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Additional notes · 1 item

DefinitionChEBI: 2-aminohexano-6-lactam is an amino acid amide obtained by the intramolecular condensation of the terminal amino group with the carboxy group in lysine. It is a member of caprolactams and an amino acid amide. It is functionally related to an epsilon-caprolactam.

Related reactions

51 records
New reaction record

Linked notes

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