tert-butyl N-{[(3-bromophenyl)carbamoyl]methyl}carbamate

• ChemBase ID: 247686
• Molecular Formular: C13H17BrN2O3
• Molecular Mass: 329.18968
• Monoisotopic Mass: 328.04225441
• SMILES: C(=O)(NCC(=O)Nc1cc(Br)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)Br)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17BrN2O3/c1-13(2,3)19-12(18)15-8-11(17)16-10-6-4-5-9(14)7-10/h4-7H,8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: MBUXONDDHXTEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(3-bromophenyl)carbamoyl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[(3-bromophenyl)carbamoyl]methyl}carbamate
• Synonyms: tert-butyl N-{[(3-bromophenyl)carbamoyl]methyl}carbamate

Database IDs

• PubChem SID: 164303596
• PubChem CID: 47451216

CALCULATED PROPERTIES

• Acid pKa: 12.60228
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5476763
• LogD (pH = 7.4): 2.547674
• Log P: 2.5476763
• Molar Refractivity: 76.7765 cm^3
• Polarizability: 29.198801 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.194

Product Information

• Purity: 95%