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

• ChemBase ID: 32172
• Molecular Formular: C9H16BrNO
• Molecular Mass: 234.13344
• Monoisotopic Mass: 233.04152614
• SMILES: C(=O)(N1CCCCCC1)C(Br)C
• Canonical SMILES: CC(C(=O)N1CCCCCC1)Br
• InChI: InChI=1S/C9H16BrNO/c1-8(10)9(12)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3
• InChIKey: NYZCLWFRNWNHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-bromopropan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-bromopropan-1-one
• Synonyms: 1-(1-Azepanyl)-2-bromo-1-propanone

Database IDs

• MDL Number: MFCD10703563
• PubChem SID: 160995479
• PubChem CID: 25049829

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.003602
• LogD (pH = 7.4): 2.003602
• Log P: 2.003602
• Molar Refractivity: 53.2329 cm^3
• Polarizability: 20.537344 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false