1-benzylazepan-4-one hydrochloride

• ChemBase ID: 802716
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: Cl.N1(CCC(=O)CCC1)Cc1ccccc1
• Canonical SMILES: O=C1CCCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17NO.ClH/c15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12;/h1-3,5-6H,4,7-11H2;1H
• InChIKey: TVIICJDDSIMWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylazepan-4-one hydrochloride
• IUPAC Traditional name: 1-benzylazepan-4-one hydrochloride
• Synonyms: 1-BENZYL-4-AZEPANONE HYDROCHLORIDE

Database IDs

• CAS Number: 1208-76-0

CALCULATED PROPERTIES

• Acid pKa: 18.214287
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.12319495
• LogD (pH = 7.4): 1.7889317
• Log P: 2.1862671
• Molar Refractivity: 61.8311 cm^3
• Polarizability: 24.104416 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%