1-(2-Chloroethyl)azepane

HCID 16625

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Basic information

CAS: 2205-31-4
Standard SMILES: ClCCN1CCCCCC1
InChIKey: FEZWHSLWYVTEDN-UHFFFAOYSA-N
Molecular formula: C8H16ClN
Average molar mass: 161.67 g/mol
Monoisotopic mass: 161.09712719

Names & identifiers

Preferred name: 1-(2-Chloroethyl)azepane
IUPAC: 1-(2-chloroethyl)azepane
English name: 1-(2-Chloroethyl) hexamethylenimine
Molecular formula: C8H16ClN
Molecular weight: 161.67

Names & synonyms

1-(2-chloroethyl)azepane2205-31-41-(2-Chloroethyl)hexamethylenimine1-(2-Chloroethyl)hexahydro-1H-azepineMFCD016651301H-AZEPINE, HEXAHYDRO-1-(2-CHLOROETHYL)-N-(2-Chloroethyl)-hexamethyleneimine1H-Azepine, 1-(2-chloroethyl)hexahydro-N-(2-Chloroethyl)hexamethyleneamineEINECS 218-613-9BRN 01041121-(2-CHLOROETHYL) HEXAMETHYLENIMINE

Show more names

2-(Azepan-1-yl)ethyl chloride1-(2-Chloroethyl)hexahydroazepine2-Hexamethyleneiminoethyl chloridehexahydro-1-(2-chloroethyl)-1h-azepinHexahydro-1-(2-chloroethyl)-1H-azepine

SCHEMBL224957DTXSID90176526CS-M0058AKOS000282517N-(2-chloroethyl)hexahydro-1h-azepineCS-14160DB-308499NS00027036

Database identifiers

CAS: 2205-31-4
PubChem CID: 16625
DTXSID: DTXSID90176526
EC Number: 218-613-9
Nikkaji: J84.636H

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 3.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 77.3

Physicochemical properties

Melting point: 213 ℃ · 213℃
Boiling point: 80 · 80-82 °C(Press: 0.1 Torr)
Density: 0.984 · 0.984
Flash point: 83 ℃ · 83℃
pka: 8.56 · 8.56±0.20(Predicted)

Chemistry & industry

Applications

Uses1-(2-Chloroethyl)azepane is a useful reactant for the synthesis of 4-acylaminopyrazolo[3,4-d]pyrimidines, a possible antagonistic agent on the sigma-1 receptor (σ1R).