7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 283628
• Molecular Formular: C7H4F2N4O2
• Molecular Mass: 214.1290664
• Monoisotopic Mass: 214.03023183
• SMILES: c1(c(cnc2n1ncn2)C(=O)O)C(F)F
• Canonical SMILES: FC(c1c(cnc2n1ncn2)C(=O)O)F
• InChI: InChI=1S/C7H4F2N4O2/c8-5(9)4-3(6(14)15)1-10-7-11-2-12-13(4)7/h1-2,5H,(H,14,15)
• InChIKey: ZUNGQBVJRKUYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215381
• PubChem SID: 180669159
• PubChem CID: 45602096

CALCULATED PROPERTIES

• Acid pKa: 3.5691574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7459164
• LogD (pH = 7.4): -3.1743455
• Log P: 0.17922461
• Molar Refractivity: 55.8226 cm^3
• Polarizability: 15.63691 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.617

Product Information

• Purity: 95%