1-(azepan-1-yl)-2-hydroxyethan-1-one

• ChemBase ID: 268080
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(=O)CO)CCCCCC1
• Canonical SMILES: OCC(=O)N1CCCCCC1
• InChI: InChI=1S/C8H15NO2/c10-7-8(11)9-5-3-1-2-4-6-9/h10H,1-7H2
• InChIKey: WLAFVVDXJLJATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-hydroxyethan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-hydroxyethanone
• Synonyms: 1-(azepan-1-yl)-2-hydroxyethan-1-one

Database IDs

• MDL Number: MFCD08443510
• PubChem SID: 164323990
• PubChem CID: 13673201

CALCULATED PROPERTIES

• Acid pKa: 13.632849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10524945
• LogD (pH = 7.4): -0.1052497
• Log P: -0.10524945
• Molar Refractivity: 42.7045 cm^3
• Polarizability: 16.582787 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.754

Product Information

• Purity: 95%