2-[(carboxymethyl)(phenyl)amino]acetic acid

• ChemBase ID: 302088
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1ccc(cc1)N(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C10H11NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)
• InChIKey: GQBWTAGIANQVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)(phenyl)amino]acetic acid
• IUPAC Traditional name: [(carboxymethyl)(phenyl)amino]acetic acid
• Synonyms: N-Phenyliminodiacetic acid; N-苯基亚胺二乙酸

Database IDs

• CAS Number: 1137-73-1
• MDL Number: MFCD00043570
• Beilstein Number: 2808435

CALCULATED PROPERTIES

• Acid pKa: 3.7880766
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6934644
• LogD (pH = 7.4): -5.062079
• Log P: 1.0372562
• Molar Refractivity: 52.6558 cm^3
• Polarizability: 19.943491 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 140°C dec.

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: 97%