3-bromoazepan-2-one

• ChemBase ID: 124967
• Molecular Formular: C6H10BrNO
• Molecular Mass: 192.0537
• Monoisotopic Mass: 190.99457595
• SMILES: C1(=O)NCCCCC1Br
• Canonical SMILES: O=C1NCCCCC1Br
• InChI: InChI=1S/C6H10BrNO/c7-5-3-1-2-4-8-6(5)9/h5H,1-4H2,(H,8,9)
• InChIKey: ZOGNPJHCXKAYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoazepan-2-one
• IUPAC Traditional name: 3-bromoazepan-2-one
• Synonyms: 3-bromoazepan-2-one

Database IDs

• CAS Number: 3457-66-7
• MDL Number: MFCD02683824
• PubChem SID: 162219320
• PubChem CID: 11030635

CALCULATED PROPERTIES

• Acid pKa: 11.8852215
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.97854906
• LogD (pH = 7.4): 0.97853667
• Log P: 0.97854924
• Molar Refractivity: 38.9866 cm^3
• Polarizability: 15.130232 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%