benzyl N-(3-bromo-2-oxopropyl)carbamate

• ChemBase ID: 802555
• Molecular Formular: C11H12BrNO3
• Molecular Mass: 286.12188
• Monoisotopic Mass: 285.00005525
• SMILES: N(C(=O)OCc1ccccc1)CC(=O)CBr
• Canonical SMILES: BrCC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H12BrNO3/c12-6-10(14)7-13-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15)
• InChIKey: MAOVWRHEZMBKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(3-bromo-2-oxopropyl)carbamate
• IUPAC Traditional name: benzyl N-(3-bromo-2-oxopropyl)carbamate
• Synonyms: (3-BROMO-2-OXOPROPYL)CARBAMIC ACID PHENYLMETHYL ESTER

Database IDs

• CAS Number: 131713-50-3

CALCULATED PROPERTIES

• Acid pKa: 12.950428
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0675998
• LogD (pH = 7.4): 2.0675988
• Log P: 2.0676
• Molar Refractivity: 62.9712 cm^3
• Polarizability: 24.325695 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%