7-(hydroxymethyl)azepan-2-one

• ChemBase ID: 276364
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1C(=O)CCCCC1CO
• Canonical SMILES: OCC1CCCCC(=O)N1
• InChI: InChI=1S/C7H13NO2/c9-5-6-3-1-2-4-7(10)8-6/h6,9H,1-5H2,(H,8,10)
• InChIKey: UYKSPIRIZXLWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(hydroxymethyl)azepan-2-one
• IUPAC Traditional name: 7-(hydroxymethyl)azepan-2-one
• Synonyms: 7-(hydroxymethyl)azepan-2-one

Database IDs

• MDL Number: MFCD19220836
• PubChem SID: 164332274
• PubChem CID: 21446703

CALCULATED PROPERTIES

• Acid pKa: 14.427279
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3208074
• LogD (pH = 7.4): -0.32080695
• Log P: -0.32080692
• Molar Refractivity: 37.4224 cm^3
• Polarizability: 14.750852 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): -0.357

Product Information

• Purity: 95%