2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid hydrochloride

• ChemBase ID: 262521
• Molecular Formular: C13H10ClF3N2O2
• Molecular Mass: 318.6789096
• Monoisotopic Mass: 318.03828991
• SMILES: c1(c(C(=O)O)cccn1)Nc1cc(C(F)(F)F)ccc1.Cl
• Canonical SMILES: OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C13H9F3N2O2.ClH/c14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11;/h1-7H,(H,17,18)(H,19,20);1H
• InChIKey: WXILILUHYSEXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: niflumic acid hydrochloride
• Synonyms: 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12913186
• PubChem SID: 164318431
• PubChem CID: 45792100

CALCULATED PROPERTIES

• Log P: 3.1187294
• Molar Refractivity: 65.9307 cm^3
• Polarizability: 23.710608 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.8800513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8410227
• LogD (pH = 7.4): 1.4721208

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 4.922

Product Information

• Purity: 95%