2-{[3-(2-carboxybenzamido)phenyl]carbamoyl}benzoic acid

• ChemBase ID: 295140
• Molecular Formular: C22H16N2O6
• Molecular Mass: 404.37224
• Monoisotopic Mass: 404.10083624
• SMILES: c1ccc(c(c1)C(=O)Nc1cccc(c1)NC(=O)c1ccccc1C(=O)O)C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)Nc1cccc(c1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C22H16N2O6/c25-19(15-8-1-3-10-17(15)21(27)28)23-13-6-5-7-14(12-13)24-20(26)16-9-2-4-11-18(16)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
• InChIKey: NCFBSNJESIUISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-carboxybenzamido)phenyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[3-(2-carboxybenzamido)phenyl]carbamoyl}benzoic acid
• Synonyms: 3'-(2-Carboxybenzamido)phthalanilic acid; 3'-(2-Carboxybenzamido)benzanilde-2-carboxylic acid

Database IDs

• CAS Number: 852636-98-7
• PubChem SID: 180680671
• PubChem CID: 45051188

CALCULATED PROPERTIES

• Acid pKa: 2.6092582
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.6150179
• LogD (pH = 7.4): -3.4964602
• Log P: 3.4721813
• Molar Refractivity: 111.6374 cm^3
• Polarizability: 40.251575 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%