2-{[3-(2H3)methyl-2-methylphenyl]amino}benzoic acid

• ChemBase ID: 172608
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1ccc(c(c1C)C)Nc1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Nc1cccc(c1C)C
• InChI: InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
• InChIKey: HYYBABOKPJLUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(^2H₃)methyl-2-methylphenyl]amino}benzoic acid
• IUPAC Traditional name: 2-{[3-(^2H₃)methyl-2-methylphenyl]amino}benzoic acid
• Synonyms: 2-[(2,3-Dimethylphenyl)amino]-benzoic Acid-d3; Mefacit-d3; Mefenacid-d3; Mephenamic Acid-d3; Mefenamic Acid-d3

Database IDs

• PubChem SID: 164228518
• PubChem CID: 45039685

CALCULATED PROPERTIES

• Acid pKa: 3.885851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7780464
• LogD (pH = 7.4): 2.176643
• Log P: 5.3975973
• Molar Refractivity: 71.8828 cm^3
• Polarizability: 26.991156 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Solid
• Melting Point: >230°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M205052

Anti-inflammatory; analgesic. A representative lot was 93% d3 and 6% d2 with no d0.