2-(azepan-2-yl)cyclohexan-1-one hydrochloride

• ChemBase ID: 236422
• Molecular Formular: C12H22ClNO
• Molecular Mass: 231.76218
• Monoisotopic Mass: 231.13899201
• SMILES: C1(C(=O)CCCC1)C1NCCCCC1.Cl
• Canonical SMILES: O=C1CCCCC1C1CCCCCN1.Cl
• InChI: InChI=1S/C12H21NO.ClH/c14-12-8-4-3-6-10(12)11-7-2-1-5-9-13-11;/h10-11,13H,1-9H2;1H
• InChIKey: LUOXFDQAEHLHDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-2-yl)cyclohexan-1-one hydrochloride
• IUPAC Traditional name: 2-(azepan-2-yl)cyclohexan-1-one hydrochloride
• Synonyms: 2-(azepan-2-yl)cyclohexan-1-one hydrochloride

Database IDs

• MDL Number: MFCD22369818
• PubChem SID: 164292332
• PubChem CID: 71755705

CALCULATED PROPERTIES

• Acid pKa: 19.778786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8005391
• LogD (pH = 7.4): -0.33787107
• Log P: 2.4308097
• Molar Refractivity: 57.4419 cm^3
• Polarizability: 22.976246 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.096

Product Information

• Purity: 95%