3-(4-bromophenyl)-3-(carbamoylamino)propanoic acid

• ChemBase ID: 255098
• Molecular Formular: C10H11BrN2O3
• Molecular Mass: 287.10994
• Monoisotopic Mass: 285.99530422
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)Br)N
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)Br)NC(=O)N
• InChI: InChI=1S/C10H11BrN2O3/c11-7-3-1-6(2-4-7)8(5-9(14)15)13-10(12)16/h1-4,8H,5H2,(H,14,15)(H3,12,13,16)
• InChIKey: DSFQMVYFEVKJTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-3-(carbamoylamino)propanoic acid
• IUPAC Traditional name: 3-(4-bromophenyl)-3-(carbamoylamino)propanoic acid
• Synonyms: 3-[(aminocarbonyl)amino]-3-(4-bromophenyl)propanoic acid

Database IDs

• MDL Number: MFCD00450115
• PubChem SID: 164311008
• PubChem CID: 42949713

CALCULATED PROPERTIES

• Acid pKa: 3.4377851
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.92356944
• LogD (pH = 7.4): -2.2652197
• Log P: 1.1278311
• Molar Refractivity: 60.7289 cm^3
• Polarizability: 23.55109 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.212

Product Information

• Purity: 95%