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

• ChemBase ID: 235044
• Molecular Formular: C12H21NO
• Molecular Mass: 195.30124
• Monoisotopic Mass: 195.1623143
• SMILES: N1(C2C(=O)CCCC2)CCCCCC1
• Canonical SMILES: O=C1CCCCC1N1CCCCCC1
• InChI: InChI=1S/C12H21NO/c14-12-8-4-3-7-11(12)13-9-5-1-2-6-10-13/h11H,1-10H2
• InChIKey: IJRYZNMWTAVFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12059241
• PubChem SID: 164290954
• PubChem CID: 43794484

CALCULATED PROPERTIES

• Acid pKa: 19.182558
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.536838
• LogD (pH = 7.4): 1.0928901
• Log P: 2.6208098
• Molar Refractivity: 58.2094 cm^3
• Polarizability: 22.976246 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.685

Product Information

• Purity: 95%