1-benzylazepan-4-one

• ChemBase ID: 68538
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(CCC(=O)CCC1)Cc1ccccc1
• Canonical SMILES: O=C1CCCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c15-13-7-4-9-14(10-8-13)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2
• InChIKey: RRVIUDRKTCAHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzylazepan-4-one
• IUPAC Traditional name: 1-benzylazepan-4-one
• Synonyms: 1-Benzylazepan-4-one; 1-Benzyl-4-azepanone hydrochloride

Database IDs

• CAS Number: 1208-75-9
• MDL Number: MFCD04038554; MFCD11053515
• PubChem SID: 162034269
• PubChem CID: 1514350

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

Physical Property

• Partition Coefficient: 1.776

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl