2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propane-1,2-diol

• ChemBase ID: 167457
• Molecular Formular: C11H11F2N3O2
• Molecular Mass: 255.2207464
• Monoisotopic Mass: 255.08193305
• SMILES: n1cncn1CC(c1ccc(cc1F)F)(O)CO
• Canonical SMILES: OCC(c1ccc(cc1F)F)(Cn1cncn1)O
• InChI: InChI=1S/C11H11F2N3O2/c12-8-1-2-9(10(13)3-8)11(18,5-17)4-16-7-14-6-15-16/h1-3,6-7,17-18H,4-5H2
• InChIKey: BZYVJTMKMDGJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propane-1,2-diol
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
• Synonyms: Fluconazole Diol Impurity; 2-(2,4-Difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)-1,2-propanediol

Database IDs

• CAS Number: 118689-07-9
• PubChem SID: 162261590
• PubChem CID: 10988840

CALCULATED PROPERTIES

• Acid pKa: 12.467198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3275647
• LogD (pH = 7.4): 0.32778835
• Log P: 0.32779497
• Molar Refractivity: 71.3253 cm^3
• Polarizability: 22.093895 Å^3
• Polar Surface Area: 71.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - D446080

2-(2,4-Difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)-1,2-propanediol is a diol impurity of the antifungal agent Fluconazole (F421000).

REFERENCES

• Dongre, V.G. et al.: J. Pharmac. Biomed. Anal., 42, 334 (2006):