2-{[(4-bromophenyl)carbamoyl]amino}acetic acid

• ChemBase ID: 265755
• Molecular Formular: C9H9BrN2O3
• Molecular Mass: 273.08336
• Monoisotopic Mass: 271.97965416
• SMILES: C(=O)(Nc1ccc(Br)cc1)NCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)NCC(=O)O
• InChI: InChI=1S/C9H9BrN2O3/c10-6-1-3-7(4-2-6)12-9(15)11-5-8(13)14/h1-4H,5H2,(H,13,14)(H2,11,12,15)
• InChIKey: MNYMVAJOBVMXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-bromophenyl)carbamoyl]amino}acetic acid
• IUPAC Traditional name: {[(4-bromophenyl)carbamoyl]amino}acetic acid
• Synonyms: 2-{[(4-bromophenyl)carbamoyl]amino}acetic acid

Database IDs

• MDL Number: MFCD09808994
• PubChem SID: 164321665
• PubChem CID: 18072235

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): -1.2446679
• LogD (pH = 7.4): -2.1416314
• Log P: 1.3478227
• Molar Refractivity: 58.2018 cm^3
• Polarizability: 21.745134 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.855261
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%