benzyl N-(4-bromo-3-oxobutyl)carbamate

• ChemBase ID: 814197
• Molecular Formular: C12H14BrNO3
• Molecular Mass: 300.14846
• Monoisotopic Mass: 299.01570531
• SMILES: N(C(=O)OCc1ccccc1)CCC(=O)CBr
• Canonical SMILES: BrCC(=O)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H14BrNO3/c13-8-11(15)6-7-14-12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,16)
• InChIKey: ZODIUSPBGUKUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(4-bromo-3-oxobutyl)carbamate
• IUPAC Traditional name: benzyl N-(4-bromo-3-oxobutyl)carbamate
• Synonyms: benzyl 4-bromo-3-oxobutylcarbamate

Database IDs

• CAS Number: 82267-34-3

CALCULATED PROPERTIES

• Acid pKa: 14.441651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3046126
• LogD (pH = 7.4): 2.3046126
• Log P: 2.3046126
• Molar Refractivity: 67.6706 cm^3
• Polarizability: 26.136112 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%