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

• ChemBase ID: 131505
• Molecular Formular: C14H11Cl2NNaO2
• Molecular Mass: 319.13841
• Monoisotopic Mass: 318.00645324
• SMILES: Cc1ccc(c(c1Cl)Nc1ccccc1C(=O)O)Cl.[Na]
• Canonical SMILES: OC(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C.[Na]
• InChI: InChI=1S/C14H11Cl2NO2.Na/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: MFQMZIAYWCPXGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid sodium
• IUPAC Traditional name: meclofenamic acid sodium
• Synonyms: 2-[(2,6-Dichloro-3-methylphenyl)amino]benzoic acid sodium salt; Meclofenamic acid sodium salt

Database IDs

• CAS Number: 6385-02-0
• EC Number: 228-983-3
• MDL Number: MFCD00077376
• PubChem SID: 24278553; 162225783
• PubChem CID: 9883509

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: 28.932564 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: CB2975500
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

Sigma Aldrich - M4531

Biochem/physiol Actions
Cyclooxygenase (IC50 = 0.6 μM) and 5-lipoxygenase (IC50 = 46.3 μM) inhibitor.