4-[(carboxymethyl)amino]benzoic acid

• ChemBase ID: 260472
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(=O)(c1ccc(NCC(=O)O)cc1)O
• Canonical SMILES: OC(=O)CNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C9H9NO4/c11-8(12)5-10-7-3-1-6(2-4-7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
• InChIKey: YJEYSNOXMPDLJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(carboxymethyl)amino]benzoic acid
• IUPAC Traditional name: 4-carboxyphenylglycine
• Synonyms: 4-[(carboxymethyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD01014168
• PubChem SID: 164316382
• PubChem CID: 225483

CALCULATED PROPERTIES

• Acid pKa: 1.8711494
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5181408
• LogD (pH = 7.4): -5.38372
• Log P: 0.11003782
• Molar Refractivity: 49.5926 cm^3
• Polarizability: 18.094936 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 1.195

Product Information

• Purity: 95%