benzyl N-(4-bromobutyl)carbamate

• ChemBase ID: 804397
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: N(C(=O)OCc1ccccc1)CCCCBr
• Canonical SMILES: BrCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C12H16BrNO2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
• InChIKey: VYXYYVDRCHWCOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(4-bromobutyl)carbamate
• IUPAC Traditional name: benzyl N-(4-bromobutyl)carbamate
• Synonyms: BENZYL (4-BROMOBUTYL)CARBAMATE

Database IDs

• CAS Number: 101625-10-9

CALCULATED PROPERTIES

• Acid pKa: 15.049231
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9644594
• LogD (pH = 7.4): 2.9644594
• Log P: 2.9644594
• Molar Refractivity: 67.4356 cm^3
• Polarizability: 25.973764 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%