1-(hydroxymethyl)azepan-2-one

• ChemBase ID: 113421
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(C(=O)CCCCC1)CO
• Canonical SMILES: OCN1CCCCCC1=O
• InChI: InChI=1S/C7H13NO2/c9-6-8-5-3-1-2-4-7(8)10/h9H,1-6H2
• InChIKey: QBUDWHWPQWURCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hydroxymethyl)azepan-2-one
• IUPAC Traditional name: 1-(hydroxymethyl)azepan-2-one
• Synonyms: 1-Hydroxymethyl-azepan-2-one; 1-(hydroxymethyl)azepan-2-one

Database IDs

• CAS Number: 13088-64-7
• MDL Number: MFCD00625528
• PubChem SID: 162099252
• PubChem CID: 83127

CALCULATED PROPERTIES

• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.018301
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04679702
• LogD (pH = 7.4): -0.046797078
• Log P: -0.046796974
• Molar Refractivity: 37.4584 cm^3
• Polarizability: 14.750852 Å^3

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Partition Coefficient: 0.092
• Hydrophobicity(logP): 0.399

Product Information

• Purity: 95%; 95+%