5-bromo-2-[(carboxymethyl)amino]benzoic acid

• ChemBase ID: 151546
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: c1cc(c(cc1Br)C(=O)O)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C9H8BrNO4/c10-5-1-2-7(11-4-8(12)13)6(3-5)9(14)15/h1-3,11H,4H2,(H,12,13)(H,14,15)
• InChIKey: NGTZRRAYYJFRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(carboxymethyl)amino]benzoic acid
• IUPAC Traditional name: 5-bromo-2-[(carboxymethyl)amino]benzoic acid
• Synonyms: N-(4-Bromo-2-carboxyphenyl)glycine; 5-Bromo-N-(carboxymethyl)anthranilic acid; N-(4-溴-2-羧基苯基)甘氨酸; 5-溴-N-(羰基甲基)氨茴酸

Database IDs

• CAS Number: 32253-75-1
• EC Number: 250-973-2
• MDL Number: MFCD00002688
• PubChem SID: 162245699; 24851066
• PubChem CID: 95158

CALCULATED PROPERTIES

• Acid pKa: 2.7744732
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8650117
• LogD (pH = 7.4): -4.348991
• Log P: 2.0003428
• Molar Refractivity: 57.2154 cm^3
• Polarizability: 21.125866 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-218 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: BrC6H3-2-(NHCH2CO2H)CO2H

DETAILS

Sigma Aldrich - 183652

Packaging
10 g in glass bottle