Hexahydro-1H-azepine-1-ethanamine

HCID 40002

Notes Reactions

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Basic information

CAS: 51388-00-2
Standard SMILES: NCCN1CCCCCC1
InChIKey: QHRBDFUMZORTQD-UHFFFAOYSA-N
Molecular formula: C8H18N2
Average molar mass: 142.24 g/mol
Monoisotopic mass: 142.14699858

Names & identifiers

Preferred name: Hexahydro-1H-azepine-1-ethanamine
IUPAC: 2-(azepan-1-yl)ethanamine
English name: 2-Azepan-1-yl-ethylamine
Molecular formula: C8H18N2
Molecular weight: 142.24

Names & synonyms

51388-00-22-(azepan-1-yl)ethan-1-amineHEXAHYDRO-1H-AZEPINE-1-ETHANAMINEDTXSID60199388RefChem:786121DTXCID90121879673-642-82-(azepan-1-yl)ethanamine2-Azepan-1-yl-ethylamine2-azepan-1-ylethanamineN-2-Aminoethyl homopiperidineMFCD00046120

Show more names

BUTTPARK 154\16-20RARECHEM AL BW 11262-(1-azepanyl)ethanamine 1HCl

2-(1-azepanyl)ethanamine1H-Azepine-1-ethanamine, hexahydro-2-Azepan-1-ylethylamine2-(1-Azepanyl)ethylamine2-azaperhydroepinylethylamine2-HexamethyleniminoethylamineSCHEMBL476405N-(2-aminoethyl)homopiperidine

Database identifiers

CAS: 51388-00-2
PubChem CID: 40002
DTXSID: DTXSID60199388
EC Number: 673-642-8
Nikkaji: J1.619.770J

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 29.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 75.3

Physicochemical properties

Melting point: 200 °C · 200 °C
Boiling point: 46 · 46-52°C/1mm
Density: 0.908 · 0.908±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 10.21 · 10.21±0.10(Predicted)
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C8H18N2/c9-5-8-10-6-3-1-2-4-7-10/h1-9H2
InChIKey: QHRBDFUMZORTQD-UHFFFAOYSA-N
SMILES: N1(CCN)CCCCCC1
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501
Hazard Codes: Xi
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
hazard_class: IRRITANT
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501

Chemistry & industry

Applications

Uses2-Azepan-1-yl-ethylamine is an important organic reagent that can be used as a building block to synthesize mang organic compounds,such as 1-[2-(azepan-1-yl)ethyl]-3-phenylurea.