1-(4-hydroxyazepan-1-yl)ethan-1-one

• ChemBase ID: 117873
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(=O)C)CCC(O)CCC1
• Canonical SMILES: OC1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C8H15NO2/c1-7(10)9-5-2-3-8(11)4-6-9/h8,11H,2-6H2,1H3
• InChIKey: YHRVKYMONALYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxyazepan-1-yl)ethanone
• Synonyms: 1-acetylazepan-4-ol

Database IDs

• MDL Number: MFCD16653321
• PubChem SID: 162089718
• PubChem CID: 49657928

CALCULATED PROPERTIES

• Log P: -0.74751395
• Molar Refractivity: 42.6282 cm^3
• Polarizability: 16.582787 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 15.217577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7475154
• LogD (pH = 7.4): -0.74751395

PROPERTIES

Physical Property

• Partition Coefficient: 0.141

Product Information

• Purity: 95+%