1-(2-chloroethyl)azepane hydrochloride

• ChemBase ID: 74401
• Molecular Formular: C8H17Cl2N
• Molecular Mass: 198.13328
• Monoisotopic Mass: 197.07380491
• SMILES: N1(CCCCCC1)CCCl.Cl
• Canonical SMILES: ClCCN1CCCCCC1.Cl
• InChI: InChI=1S/C8H16ClN.ClH/c9-5-8-10-6-3-1-2-4-7-10;/h1-8H2;1H
• InChIKey: ZQDSOUPBYJIPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)azepane hydrochloride
• IUPAC Traditional name: 1-(2-chloroethyl)azepane hydrochloride
• Synonyms: 2-(Hexamethyleneimino)ethyl chloride hydrochloride; 1-(2-Chloroethyl)hexahydro-1H-azepine hydrochloride; 1-(2-Chloroethyl)homopiperidine hydrochloride; 1-(Azepan-1-yl)-2-chloroethane hydrochloride; 1-(2-Chloroethyl)azepane hydrochloride 98%

Database IDs

• CAS Number: 26487-67-2
• MDL Number: MFCD00012842
• PubChem SID: 162039320
• PubChem CID: 24188283

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.97791904
• LogD (pH = 7.4): 0.6731171
• Log P: 2.149594
• Molar Refractivity: 46.0744 cm^3
• Polarizability: 18.076155 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210°C

Safety Information

• Storage Warning: Toxic/Harmful/Hygroscopic