benzyl N-(3-bromopropyl)carbamate

• ChemBase ID: 813551
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: N(C(=O)OCc1ccccc1)CCCBr
• Canonical SMILES: BrCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C11H14BrNO2/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)
• InChIKey: QGTWQXTXRILXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(3-bromopropyl)carbamate
• IUPAC Traditional name: benzyl N-(3-bromopropyl)carbamate
• Synonyms: BENZYL 3-BROMOPROPYLCARBAMATE

Database IDs

• CAS Number: 39945-54-5

CALCULATED PROPERTIES

• Acid pKa: 14.919881
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4470968
• LogD (pH = 7.4): 2.4470968
• Log P: 2.4470968
• Molar Refractivity: 62.791 cm^3
• Polarizability: 24.155924 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%