3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

• ChemBase ID: 238006
• Molecular Formular: C8H5F2N3O2
• Molecular Mass: 213.1410064
• Monoisotopic Mass: 213.03498286
• SMILES: n12c(nnc2ccc(c1)C(=O)O)C(F)F
• Canonical SMILES: FC(c1nnc2n1cc(cc2)C(=O)O)F
• InChI: InChI=1S/C8H5F2N3O2/c9-6(10)7-12-11-5-2-1-4(8(14)15)3-13(5)7/h1-3,6H,(H,14,15)
• InChIKey: CMRYYTDJRPPXJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• Synonyms: 3-(difluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD16744438
• PubChem SID: 164293916
• PubChem CID: 62388626

CALCULATED PROPERTIES

• Acid pKa: 3.550199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9498404
• LogD (pH = 7.4): -3.365655
• Log P: -0.0055806325
• Molar Refractivity: 47.9883 cm^3
• Polarizability: 16.38867 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 278 - 280°C
• Hydrophobicity(logP): 0.617

Product Information

• Purity: 95%