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

• ChemBase ID: 283545
• Molecular Formular: C10H10F2N4O2
• Molecular Mass: 256.2088064
• Monoisotopic Mass: 256.07718202
• SMILES: c12n(c(cc(n2)C)C(F)F)nc(n1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1nn2c(n1)nc(cc2C(F)F)C
• InChI: InChI=1S/C10H10F2N4O2/c1-5-4-6(9(11)12)16-10(13-5)14-7(15-16)2-3-8(17)18/h4,9H,2-3H2,1H3,(H,17,18)
• InChIKey: UJSUJLCGNIRFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10001654
• PubChem SID: 180669076
• PubChem CID: 25248777

CALCULATED PROPERTIES

• Acid pKa: 3.824211
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.66996807
• LogD (pH = 7.4): -2.272735
• Log P: 1.0096756
• Molar Refractivity: 68.6756 cm^3
• Polarizability: 20.930212 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.421

Product Information

• Purity: 95%