tert-butyl N-(4-bromo-3-oxobutyl)carbamate

• ChemBase ID: 814196
• Molecular Formular: C9H16BrNO3
• Molecular Mass: 266.13224
• Monoisotopic Mass: 265.03135538
• SMILES: N(C(=O)OC(C)(C)C)CCC(=O)CBr
• Canonical SMILES: BrCC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16BrNO3/c1-9(2,3)14-8(13)11-5-4-7(12)6-10/h4-6H2,1-3H3,(H,11,13)
• InChIKey: WFZLQFKTGRPAOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 207555-89-3

CALCULATED PROPERTIES

• Acid pKa: 14.521021
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6340991
• LogD (pH = 7.4): 1.6340991
• Log P: 1.6340991
• Molar Refractivity: 56.8636 cm^3
• Polarizability: 22.17859 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%