potassium 2-[(2-carboxyphenyl)amino]acetate

• ChemBase ID: 163711
• Molecular Formular: C9H8KNO4
• Molecular Mass: 233.26242
• Monoisotopic Mass: 233.00903942
• SMILES: c1cccc(c1C(=O)O)NCC(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)CNc1ccccc1C(=O)O.[K+]
• InChI: InChI=1S/C9H9NO4.K/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14;/h1-4,10H,5H2,(H,11,12)(H,13,14);/q;+1/p-1
• InChIKey: GJYVLQVTUHSBAT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-[(2-carboxyphenyl)amino]acetate
• IUPAC Traditional name: potassium 2-[(2-carboxyphenyl)amino]acetate
• Synonyms: 2-[(Carboxymethyl)amino]benzoic Acid Potassium Salt; N-(Carboxymethyl)anthranilic Acid Monopotassium Salt; N-(2-Carboxyphenyl)glycine Monopotassium Salt

Database IDs

• CAS Number: 22979-96-0
• PubChem SID: 162257846
• PubChem CID: 5206114

CALCULATED PROPERTIES

• Acid pKa: 3.5866442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7279358
• LogD (pH = 7.4): -4.8172693
• Log P: 1.2315902
• Molar Refractivity: 60.4297 cm^3
• Polarizability: 17.98158 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Beige Solid
• Melting Point: 258-260°C