2-amino-5-methylbenzoic acid

• ChemBase ID: 34942
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(C(=O)O)c(ccc(c1)C)N
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)N
• InChI: InChI=1S/C8H9NO2/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: NBUUUJWWOARGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methylbenzoic acid
• IUPAC Traditional name: 2-amino-5-methylbenzoic acid
• Synonyms: 2-Amino-5-methylbenzoic acid; 2-Amino-5-methylbenzoic acid; 5-Methylanthranilic acid; 2-Carboxy-4-methylaniline; 6-Amino-m-toluic acid; o-Amino-N-methylbenzamide; Anthranilic Acid Methylamide; N-Methyl-2-aminobenzamide; N-Methylanthranilamide; NSC 207861; [2-[(Methylamino)carbonyl]phenyl]amine; 2-Amino-N-methylbenzamide; 5-甲基邻氨基苯甲酸; 2-氨基-5-甲基苯甲酸

Database IDs

• CAS Number: 4141-08-6; 2941-78-8
• EC Number: 220-932-3
• MDL Number: MFCD00007909
• Beilstein Number: 1101527
• PubChem SID: 160998249; 24846173; 24866108
• PubChem CID: 76255

CALCULATED PROPERTIES

• Acid pKa: 2.1944327
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0916655
• LogD (pH = 7.4): -0.6261232
• Log P: 1.9653242
• Molar Refractivity: 43.0558 cm^3
• Polarizability: 15.568395 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 175 °C (dec.)(lit.); 175(dec.)°C; 78-80°C; ca 175°C dec.
• Hydrophobicity(logP): 1.707

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• 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

Product Information

• Purity: ≥97.0% (GC); 95%; 97%; 99%
• Grade: purum
• Linear Formula: H2NC6H3(CH3)CO2H

DETAILS

MP Biomedicals - 05202082

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 419443

Packaging
1, 5, 25 g in glass bottle

Toronto Research Chemicals - A614050

2-Amino-N-methylbenzamide is a plant safening agent selected from auxins, auxin precursors, metabolites or derivatives, and acetaminophen or a derivative. Safening examples are provided for fertilizers, fungicides, insecticides, and herbicides.

REFERENCES

• Kamikado, T., et al.: Agric. Biol. Chem., 42, 1515 (1978)
• Rahman, A., et al.: Planta Med., 51, 287 (1978)
• Shoh, N., et al.: J. Nat. Prod., 52, 1160 (1978)