2-(propan-2-yl)azepane hydrochloride

• ChemBase ID: 169702
• Molecular Formular: C9H20ClN
• Molecular Mass: 177.7148
• Monoisotopic Mass: 177.12842733
• SMILES: C1CCC(NCC1)C(C)C.Cl
• Canonical SMILES: CC(C1CCCCCN1)C.Cl
• InChI: InChI=1S/C9H19N.ClH/c1-8(2)9-6-4-3-5-7-10-9;/h8-10H,3-7H2,1-2H3;1H
• InChIKey: CYQVQIHIZVSNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)azepane hydrochloride
• IUPAC Traditional name: 2-isopropylazepane hydrochloride
• Synonyms: Hexahydro-2-(1-methylethyl)-1H-azepine Hydrochloride; Hexahydro-2-isopropyl-1H-azepine Hydrochloride; 2-(propan-2-yl)azepane hydrochloride

Database IDs

• PubChem SID: 162263834
• PubChem CID: 71317109

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.83355284
• LogD (pH = 7.4): -0.6807337
• Log P: 2.4061265
• Molar Refractivity: 44.8508 cm^3
• Polarizability: 18.13941 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.941

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - H294055

A 2-substituted hexahydro azepine.