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

• ChemBase ID: 283561
• Molecular Formular: C9H8F2N4O3
• Molecular Mass: 258.1816264
• Monoisotopic Mass: 258.05644658
• SMILES: n12c(nc(n2)CCC(=O)O)[nH]c(cc1=O)C(F)F
• Canonical SMILES: FC(c1[nH]c2nc(nn2c(=O)c1)CCC(=O)O)F
• InChI: InChI=1S/C9H8F2N4O3/c10-8(11)4-3-6(16)15-9(12-4)13-5(14-15)1-2-7(17)18/h3,8H,1-2H2,(H,17,18)(H,12,13,14)
• InChIKey: RYZPHVTUDAZDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10001656
• PubChem SID: 180669092
• PubChem CID: 25248779

CALCULATED PROPERTIES

• Acid pKa: 3.65611
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9611152
• LogD (pH = 7.4): -2.4796193
• Log P: 0.8812594
• Molar Refractivity: 57.3696 cm^3
• Polarizability: 19.831066 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.364

Product Information

• Purity: 95%