1-acetylazepan-4-one

• ChemBase ID: 117872
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: N1(C(=O)C)CCC(=O)CCC1
• Canonical SMILES: O=C1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C8H13NO2/c1-7(10)9-5-2-3-8(11)4-6-9/h2-6H2,1H3
• InChIKey: OWNWLPCYZFLIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylazepan-4-one
• IUPAC Traditional name: 1-acetylazepan-4-one
• Synonyms: 1-acetylazepan-4-one

Database IDs

• CAS Number: 50492-23-4
• MDL Number: MFCD07778600
• PubChem SID: 162089867
• PubChem CID: 20436373

CALCULATED PROPERTIES

• Acid pKa: 19.014528
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.31131238
• LogD (pH = 7.4): -0.31131166
• Log P: -0.31131166
• Molar Refractivity: 41.4897 cm^3
• Polarizability: 16.041395 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.439

Product Information

• Purity: 95+%