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

• ChemBase ID: 105239
• Molecular Formular: C14H10Cl2NNaO2
• Molecular Mass: 318.13047
• Monoisotopic Mass: 316.99862821
• SMILES: [Na+].Cc1c(Cl)c(Nc2c(cccc2)C(=O)[O-])c(Cl)cc1
• Canonical SMILES: [O-]C(=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);/q;+1/p-1
• InChIKey: OGPIIGMUPMPMNT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(2,6-dichloro-3-methylphenyl)amino]benzoate
• IUPAC Traditional name: sodium 2-[(2,6-dichloro-3-methylphenyl)amino]benzoate; potassium 2-[(2,6-dichloro-3-methylphenyl)amino]benzoate
• Synonyms: sodium 2-[(2,6-dichloro-3-methylphenyl)amino]benzoate; Meclofenamate sodium; 2-[(2,6-Dichloro-3-methylphenyl)-amino]benzoic acid; MECLOFENAMIC ACID SODIUM SALT

Database IDs

• CAS Number: 6385-02-0
• EC Number: 228-983-3
• MDL Number: MFCD00077376
• PubChem SID: 162092140
• PubChem CID: 4038

CALCULATED PROPERTIES

• Acid pKa: 3.78693
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.377445
• LogD (pH = 7.4): 2.8239293
• Log P: 6.092265
• Molar Refractivity: 87.2883 cm^3
• Polarizability: 28.843933 Å^3
• Polar Surface Area: 52.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 290 - 292°C
• Hydrophobicity(logP): 1.696

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CB2975500

Product Information

• Purity: 95%; 99%

DETAILS

MP Biomedicals - 02159183

Sodium Salt
Purity: 99%
Inhibits 5-lipoxygenase and cyclooxygenase.

REFERENCES

• Columbo, M., et al., Biochem. Pharmacol. , 39 : 285, (1990).