2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

• ChemBase ID: 253192
• Molecular Formular: C10H9F3N4O2
• Molecular Mass: 274.1992696
• Monoisotopic Mass: 274.06776021
• SMILES: c12n(nc(n1)C(F)(F)F)c(c(c(n2)C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(C)nc2n(c1C)nc(n2)C(F)(F)F
• InChI: InChI=1S/C10H9F3N4O2/c1-4-6(3-7(18)19)5(2)17-9(14-4)15-8(16-17)10(11,12)13/h3H2,1-2H3,(H,18,19)
• InChIKey: YMGVPUQKMKKFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
• IUPAC Traditional name: [5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
• Synonyms: [5,7-dimethyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid

Database IDs

• MDL Number: MFCD08729250
• PubChem SID: 164309102
• PubChem CID: 16227688

CALCULATED PROPERTIES

• Acid pKa: 3.643377
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11789644
• LogD (pH = 7.4): -1.3923982
• Log P: 1.9725864
• Molar Refractivity: 70.2883 cm^3
• Polarizability: 20.794619 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%