3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

• ChemBase ID: 250689
• Molecular Formular: C11H11F3N4O2
• Molecular Mass: 288.2258496
• Monoisotopic Mass: 288.08341027
• SMILES: c12n(nc(n1)C(F)(F)F)c(c(c(n2)C)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCc1c(C)nc2n(c1C)nc(n2)C(F)(F)F
• InChI: InChI=1S/C11H11F3N4O2/c1-5-7(3-4-8(19)20)6(2)18-10(15-5)16-9(17-18)11(12,13)14/h3-4H2,1-2H3,(H,19,20)
• InChIKey: RXGDIZGVBPYXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• IUPAC Traditional name: 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
• Synonyms: 3-[5,7-dimethyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid

Database IDs

• MDL Number: MFCD07685902
• PubChem SID: 164306599
• PubChem CID: 7131366

CALCULATED PROPERTIES

• Acid pKa: 3.8426664
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7310662
• LogD (pH = 7.4): -0.8800852
• Log P: 2.3928256
• Molar Refractivity: 74.8893 cm^3
• Polarizability: 22.574142 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.415

Product Information

• Purity: 95%