7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid

• ChemBase ID: 14898
• Molecular Formular: C8H6F2N4O2
• Molecular Mass: 228.1556464
• Monoisotopic Mass: 228.04588189
• SMILES: n12c(nc(n2)C(=O)O)nc(cc1C(F)F)C
• Canonical SMILES: Cc1cc(C(F)F)n2c(n1)nc(n2)C(=O)O
• InChI: InChI=1S/C8H6F2N4O2/c1-3-2-4(5(9)10)14-8(11-3)12-6(13-14)7(15)16/h2,5H,1H3,(H,15,16)
• InChIKey: VIQHWADMQYGCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• IUPAC Traditional name: 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
• Synonyms: 7-(difluoromethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid; 7-(difluoromethyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid; 7-Difluoromethyl-5-methyl-[1,2,4]triazolo-[1,5-a]pyrimidine-2-carboxylic acid

Database IDs

• CAS Number: 445025-82-1
• MDL Number: MFCD02090874
• PubChem SID: 160978205
• PubChem CID: 603501

CALCULATED PROPERTIES

• Acid pKa: 2.7401896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7304193
• LogD (pH = 7.4): -2.5849938
• Log P: 0.97041005
• Molar Refractivity: 60.075 cm^3
• Polarizability: 17.353476 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.366

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%