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

• ChemBase ID: 306467
• Molecular Formular: C10H18BrNO
• Molecular Mass: 248.16002
• Monoisotopic Mass: 247.0571762
• SMILES: C(=O)(N1CCCCCC1)C(Br)CC
• Canonical SMILES: CCC(C(=O)N1CCCCCC1)Br
• InChI: InChI=1S/C10H18BrNO/c1-2-9(11)10(13)12-7-5-3-4-6-8-12/h9H,2-8H2,1H3
• InChIKey: KUJYQJQCLSTBCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-2-bromobutan-1-one
• IUPAC Traditional name: 1-(azepan-1-yl)-2-bromobutan-1-one
• Synonyms: 1-(2-bromobutanoyl)azepane

Database IDs

• CAS Number: 1172770-52-3
• MDL Number: MFCD03030383

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5261242
• LogD (pH = 7.4): 2.5261242
• Log P: 2.5261242
• Molar Refractivity: 57.7569 cm^3
• Polarizability: 22.351053 Å^3
• Polar Surface Area: 20.31 Å^2