2-[(2,6-dichloro-3-methylphenyl)amino](2H4)benzoic acid

• ChemBase ID: 172577
• Molecular Formular: C14H11Cl2NO2
• Molecular Mass: 296.14864
• Monoisotopic Mass: 295.01668396
• SMILES: N(c1c(ccc(c1Cl)C)Cl)c1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C
• InChI: InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
• InChIKey: SBDNJUWAMKYJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichloro-3-methylphenyl)amino](^2H₄)benzoic acid
• IUPAC Traditional name: 2-[(2,6-dichloro-3-methylphenyl)amino](^2H₄)benzoic acid
• Synonyms: 2-[(2,6-Dichloro-3-methylphenyl)amino]benzoic Acid-d4; N-(2,6-Dichloro-m-tolyl)anthranilic Acid-d4; N-(3-Methyl-2,6-dichlorophenyl)anthranilic Acid-d4; Arquel-d4; INF 4668-d4; NSC 95309-d4; Meclofenamic Acid-d4

Database IDs

• CAS Number: 1185072-18-7
• PubChem SID: 164228487
• PubChem CID: 46782107

CALCULATED PROPERTIES

• Acid pKa: 3.78693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.377445
• LogD (pH = 7.4): 2.8239293
• Log P: 6.092265
• Molar Refractivity: 76.4512 cm^3
• Polarizability: 28.951963 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Pale Beige Solid
• Melting Point: 246-249°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M202752

Anti-inflammatory; antipyretic.

REFERENCES

• Juby, et al.: J. Med. Chem., 11, 111 (1968)
• Winder, et al.: J. Pharmacol. Exp. Ther., 148, 422 (1968)
• Rees, M.C.P., et al.: Lancet, 2, 541 (1968)