2-amino-3-methylbenzoic acid

• ChemBase ID: 10608
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1cc(c(c(c1)C(=O)O)N)C
• Canonical SMILES: OC(=O)c1cccc(c1N)C
• InChI: InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: WNAJXPYVTFYEST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methylbenzoic acid
• IUPAC Traditional name: 2-amino-3-methylbenzoic acid
• Synonyms: 3-Methylanthranilic acid; 2-Amino-3-methylbenzoic acid 98%; 2-Amino-3-methylbenzoic acid; 2-AMINO-M-TOLUIC ACID; 2-Amino-3-methylbenzoic acid; 2-Amino-m-toluic acid; 3-甲基邻氨基苯甲酸; 2-氨基-3-甲基苯甲酸

Database IDs

• CAS Number: 4389-45-1
• EC Number: 224-505-2
• MDL Number: MFCD00007745
• Beilstein Number: 2359694
• PubChem SID: 24891068; 160973915; 24846171
• PubChem CID: 78101

CALCULATED PROPERTIES

• Acid pKa: 4.865867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.124208
• LogD (pH = 7.4): -0.63310707
• Log P: 1.9653242
• Molar Refractivity: 43.0558 cm^3
• Polarizability: 15.569239 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174°C; 174-177 °C; 174-177 °C(lit.); 174-177°C; 176 - 178°C; 176-178°C
• Hydrophobicity(logP): 1.657

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (T); 95%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: H2NC6H3(CH3)CO2H

DETAILS

MP Biomedicals - 05202077

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02199557

Tan powder.
E.C. number: 224-505-2

Sigma Aldrich - A62205

Packaging
25 g in poly bottle
5 g in glass bottle