3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

• ChemBase ID: 239126
• Molecular Formular: C8H9F2N3O2
• Molecular Mass: 217.1727664
• Monoisotopic Mass: 217.06628298
• SMILES: n12c(nnc1CCC(C2)C(=O)O)C(F)F
• Canonical SMILES: OC(=O)C1CCc2n(C1)c(nn2)C(F)F
• InChI: InChI=1S/C8H9F2N3O2/c9-6(10)7-12-11-5-2-1-4(8(14)15)3-13(5)7/h4,6H,1-3H2,(H,14,15)
• InChIKey: NKZZIJAHOJMTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• IUPAC Traditional name: 3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• Synonyms: 3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

Database IDs

• MDL Number: MFCD22378679
• PubChem SID: 164295036
• PubChem CID: 71756335

CALCULATED PROPERTIES

• Acid pKa: 3.7478895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9256954
• LogD (pH = 7.4): -3.4574673
• Log P: -0.17097278
• Molar Refractivity: 46.7281 cm^3
• Polarizability: 16.933615 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): -1.063

Product Information

• Purity: 95%