2-amino-3,4-dimethylbenzoic acid

• ChemBase ID: 68804
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1c(c(c(cc1)C)C)N)O
• Canonical SMILES: OC(=O)c1ccc(c(c1N)C)C
• InChI: InChI=1S/C9H11NO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,10H2,1-2H3,(H,11,12)
• InChIKey: MUOBMUYSNYMSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,4-dimethylbenzoic acid
• IUPAC Traditional name: 2-amino-3,4-dimethylbenzoic acid
• Synonyms: 3,4-Dimethylanthranilic acid; 2-Amino-3,4-dimethylbenzoic acid; 2-Amino-3,4-dimethylbenzoic acid; 2-Amino-3,4-dimethyl-benzoic acid; 2-氨基-3,4-二甲基苯甲酸

Database IDs

• CAS Number: 50419-58-4
• MDL Number: MFCD00130041
• PubChem SID: 162034534
• PubChem CID: 282450

CALCULATED PROPERTIES

• Acid pKa: 5.055043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7847472
• LogD (pH = 7.4): 0.051184345
• Log P: 2.4787455
• Molar Refractivity: 48.097 cm^3
• Polarizability: 17.329561 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 176°C dec.

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%; 98+%