azepan-4-one

• ChemBase ID: 118123
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1CCC(=O)CCC1
• Canonical SMILES: O=C1CCNCCC1
• InChI: InChI=1S/C6H11NO/c8-6-2-1-4-7-5-3-6/h7H,1-5H2
• InChIKey: GMHPWGYTSXHHPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepan-4-one
• IUPAC Traditional name: azepan-4-one
• Synonyms: Azepan-4-one hydrochloride; azepan-4-one

Database IDs

• CAS Number: 105416-56-6
• MDL Number: MFCD02183487
• PubChem SID: 162089877
• PubChem CID: 1501891

CALCULATED PROPERTIES

• Acid pKa: 18.190212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8405573
• LogD (pH = 7.4): -1.2367609
• Log P: 0.07874606
• Molar Refractivity: 31.9238 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.28

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl