2-[(carboxymethyl)amino]benzoic acid

• ChemBase ID: 53629
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(C(=O)O)c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)O
• InChI: InChI=1S/C9H9NO4/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)
• InChIKey: PJUXPMVQAZLJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)amino]benzoic acid
• IUPAC Traditional name: 2-[(carboxymethyl)amino]benzoic acid
• Synonyms: 2-[(Carboxymethyl)amino]benzoic acid; 2-(Carboxymethylamino)benzoic acid; PHENYLGLYCINE-o-CARBOXYLIC ACID; 2-((carboxymethyl)amino)benzoic acid; N-(2-Carboxyphenyl)glycine; N-(2-羧苯基)甘氨酸; N-(2-羧基苯基)甘氨酸

Database IDs

• CAS Number: 612-42-0
• EC Number: 210-311-5
• MDL Number: MFCD00020445
• PubChem SID: 162058392; 24862833
• PubChem CID: 69161

CALCULATED PROPERTIES

• Acid pKa: 3.5866442
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7279358
• LogD (pH = 7.4): -4.8172693
• Log P: 1.2315902
• Molar Refractivity: 49.5926 cm^3
• Polarizability: 18.096825 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 °C (dec.)(lit.)
• Boiling Point: ca 218°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: rat ... Grin2a(24409)

Product Information

• Purity: 97%
• Linear Formula: HO2CC6H4NHCH2CO2H

DETAILS

Sigma Aldrich - 367745

Packaging
1 g in glass bottle