2-(methylamino)benzoic acid

• ChemBase ID: 74427
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: OC(=O)c1c(cccc1)NC
• Canonical SMILES: CNc1ccccc1C(=O)O
• InChI: InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)
• InChIKey: WVMBPWMAQDVZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)benzoic acid
• IUPAC Traditional name: N-methylanthranilic acid
• Synonyms: 2-(methylamino)benzoic acid; 2-Methylaminobenzoic acid; N-Methylanthranilic acid; N-Methylanthranilic acid; N-甲基氨基苯甲酸

Database IDs

• CAS Number: 119-68-6
• EC Number: 204-343-9
• MDL Number: MFCD00002424
• Beilstein Number: 2208135
• PubChem SID: 162039346
• PubChem CID: 67069

CALCULATED PROPERTIES

• Acid pKa: 4.854016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.83568174
• LogD (pH = 7.4): -0.91391706
• Log P: 1.7536068
• Molar Refractivity: 43.508 cm^3
• Polarizability: 15.64352 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 171°C dec.

Safety Information

• RTECS: CB3300000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 90+%
• Classification: Genuine Natural Compounds