3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

• ChemBase ID: 283583
• Molecular Formular: C9H7F3N4O2
• Molecular Mass: 260.1726896
• Monoisotopic Mass: 260.05211014
• SMILES: n12c(nc(n2)CCC(=O)O)nccc1C(F)(F)F
• Canonical SMILES: OC(=O)CCc1nn2c(n1)nccc2C(F)(F)F
• InChI: InChI=1S/C9H7F3N4O2/c10-9(11,12)5-3-4-13-8-14-6(15-16(5)8)1-2-7(17)18/h3-4H,1-2H2,(H,17,18)
• InChIKey: XWJKNQFOVACUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid
• Synonyms: 3-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD10001592
• PubChem SID: 180669114
• PubChem CID: 25248714

CALCULATED PROPERTIES

• Acid pKa: 3.5223253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5180837
• LogD (pH = 7.4): -1.95638
• Log P: 1.4537388
• Molar Refractivity: 64.9738 cm^3
• Polarizability: 19.152952 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.183

Product Information

• Purity: 95%