1-(azepan-1-yl)butane-1,3-dione

• ChemBase ID: 257564
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: C(=O)(N1CCCCCC1)CC(=O)C
• Canonical SMILES: O=C(N1CCCCCC1)CC(=O)C
• InChI: InChI=1S/C10H17NO2/c1-9(12)8-10(13)11-6-4-2-3-5-7-11/h2-8H2,1H3
• InChIKey: FVCYDMFGFDHYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)butane-1,3-dione
• IUPAC Traditional name: 1-(azepan-1-yl)butane-1,3-dione
• Synonyms: 4-azepan-1-yl-4-oxobutan-2-one

Database IDs

• MDL Number: MFCD00085460
• PubChem SID: 164313474
• PubChem CID: 252493

CALCULATED PROPERTIES

• Acid pKa: 10.658637
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9338496
• LogD (pH = 7.4): 0.93361336
• Log P: 0.93385255
• Molar Refractivity: 50.8975 cm^3
• Polarizability: 19.710049 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.85

Product Information

• Purity: 95%