1-(3-hydroxyadamantan-1-yl)azepan-2-one

• ChemBase ID: 58508
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: N1(CCCCCC1=O)C12CC3CC(C1)CC(C3)(C2)O
• Canonical SMILES: O=C1CCCCCN1C12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C16H25NO2/c18-14-4-2-1-3-5-17(14)15-7-12-6-13(8-15)10-16(19,9-12)11-15/h12-13,19H,1-11H2
• InChIKey: AQKRNSOLZAYZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxyadamantan-1-yl)azepan-2-one
• IUPAC Traditional name: 1-(3-hydroxyadamantan-1-yl)azepan-2-one
• Synonyms: 1-(3-Hydroxy-1-adamantyl)azepan-2-one

Database IDs

• MDL Number: MFCD09743468
• PubChem SID: 162063271
• PubChem CID: 46318339

CALCULATED PROPERTIES

• Acid pKa: 14.704094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2365936
• LogD (pH = 7.4): 1.2366091
• Log P: 1.2366092
• Molar Refractivity: 73.6119 cm^3
• Polarizability: 29.113218 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false