5-(propan-2-yl)azepan-2-one

• ChemBase ID: 274855
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C1(=O)NCCC(CC1)C(C)C
• Canonical SMILES: O=C1NCCC(CC1)C(C)C
• InChI: InChI=1S/C9H17NO/c1-7(2)8-3-4-9(11)10-6-5-8/h7-8H,3-6H2,1-2H3,(H,10,11)
• InChIKey: KSLKLDCFPUXPSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)azepan-2-one
• IUPAC Traditional name: 5-isopropylazepan-2-one
• Synonyms: 5-(propan-2-yl)azepan-2-one

Database IDs

• MDL Number: MFCD18839000
• PubChem SID: 164330765
• PubChem CID: 12349309

CALCULATED PROPERTIES

• Acid pKa: 15.17734
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3281341
• LogD (pH = 7.4): 1.3281349
• Log P: 1.3281349
• Molar Refractivity: 45.1581 cm^3
• Polarizability: 17.784136 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.592

Product Information

• Purity: 95%