2-{[(2-bromoethyl)amino]methyl}cyclohexan-1-one

• ChemBase ID: 113341
• Molecular Formular: C9H16BrNO
• Molecular Mass: 234.13344
• Monoisotopic Mass: 233.04152614
• SMILES: C1(=O)C(CNCCBr)CCCC1
• Canonical SMILES: BrCCNCC1CCCCC1=O
• InChI: InChI=1S/C9H16BrNO/c10-5-6-11-7-8-3-1-2-4-9(8)12/h8,11H,1-7H2
• InChIKey: VGZLPEOTUFDULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-bromoethyl)amino]methyl}cyclohexan-1-one
• IUPAC Traditional name: 2-{[(2-bromoethyl)amino]methyl}cyclohexan-1-one
• Synonyms: 2-{[(2-Bromoethyl)amino]methyl}cyclohexanone hydrobromide

Database IDs

• MDL Number: MFCD04420184
• PubChem SID: 162098416
• PubChem CID: 2770481

CALCULATED PROPERTIES

• Acid pKa: 19.199139
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.149299
• LogD (pH = 7.4): 0.25675446
• Log P: 1.9260931
• Molar Refractivity: 53.3555 cm^3
• Polarizability: 20.889065 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.221

Product Information

• Purity: 95+%
• Salt Data: HBr