2-[bis(carboxymethyl)amino]benzoic acid

• ChemBase ID: 302309
• Molecular Formular: C11H11NO6
• Molecular Mass: 253.20814
• Monoisotopic Mass: 253.05863708
• SMILES: c1ccc(c(c1)C(=O)O)N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(c1ccccc1C(=O)O)CC(=O)O
• InChI: InChI=1S/C11H11NO6/c13-9(14)5-12(6-10(15)16)8-4-2-1-3-7(8)11(17)18/h1-4H,5-6H2,(H,13,14)(H,15,16)(H,17,18)
• InChIKey: IKEUZCGOPYSHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(carboxymethyl)amino]benzoic acid
• IUPAC Traditional name: 2-[bis(carboxymethyl)amino]benzoic acid
• Synonyms: N,N-Bis(carboxymethyl)anthranilic acid; (2-Carboxyphenyl)iminodiacetic acid; (2-羧苯基)亚氨基二乙酸

Database IDs

• CAS Number: 1147-65-5
• MDL Number: MFCD00021751
• Beilstein Number: 2815076

CALCULATED PROPERTIES

• Acid pKa: 3.1797554
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.2396235
• LogD (pH = 7.4): -8.820011
• Log P: 0.6948392
• Molar Refractivity: 59.912 cm^3
• Polarizability: 22.414635 Å^3
• Polar Surface Area: 115.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-219°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%