2-amino-6-methylbenzoic acid

• ChemBase ID: 68780
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C(=O)(c1c(cccc1C)N)O
• Canonical SMILES: OC(=O)c1c(C)cccc1N
• InChI: InChI=1S/C8H9NO2/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: XHYVBIXKORFHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-methylbenzoic acid
• IUPAC Traditional name: 2-amino-6-methylbenzoic acid
• Synonyms: 2-Amino-6-methylbenzoic acid; 2-Amino-6-methylbenzoic acid; 6-Methylanthranilic acid; 2-Carboxy-3-methylaniline; 3-Amino-2-carboxytoluene; 2-Amino-6-methylbenzoic acid 99%; 6-氨基邻甲苯甲酸; 2-氨基-6-甲基苯甲酸

Database IDs

• CAS Number: 4389-50-8
• EC Number: 000-000-0
• MDL Number: MFCD00007809
• Beilstein Number: 2803391
• PubChem SID: 24846172; 24853812; 162034510
• PubChem CID: 151210

CALCULATED PROPERTIES

• Acid pKa: 2.089008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0052385
• LogD (pH = 7.4): -0.7249051
• Log P: 1.9653242
• Molar Refractivity: 43.0558 cm^3
• Polarizability: 15.570279 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128(dec.)°C; 128 - 130°C; 128-130 °C (dec.)(lit.); ca 127°C dec.
• Hydrophobicity(logP): 1.407

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: ≥98.0% (T); 95%; 95+%; 97%; 98%; 99%
• Grade: purum
• Linear Formula: H2NC6H3(CH3)CO2H

DETAILS

Sigma Aldrich - 230537

Packaging
5 g in glass bottle