3-{[(4-bromophenyl)carbamoyl]amino}propanoic acid

• ChemBase ID: 259369
• Molecular Formular: C10H11BrN2O3
• Molecular Mass: 287.10994
• Monoisotopic Mass: 285.99530422
• SMILES: C(=O)(Nc1ccc(Br)cc1)NCCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)NCCC(=O)O
• InChI: InChI=1S/C10H11BrN2O3/c11-7-1-3-8(4-2-7)13-10(16)12-6-5-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,12,13,16)
• InChIKey: ZJOQWDOXHUQCGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-bromophenyl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: 3-{[(4-bromophenyl)carbamoyl]amino}propanoic acid
• Synonyms: 3-{[(4-bromophenyl)carbamoyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD09812793
• PubChem SID: 164315279
• PubChem CID: 18072916

CALCULATED PROPERTIES

• Acid pKa: 4.0098934
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.08484984
• LogD (pH = 7.4): -1.5685327
• Log P: 1.5848354
• Molar Refractivity: 62.9012 cm^3
• Polarizability: 23.543055 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 2.065

Product Information

• Purity: 95%