(3R,4R)-4-(2,4-difluorophenyl)-3-methyl-4-(1H-1,2,4-triazol-1-ylmethyl)oxetan-2-one

• ChemBase ID: 167456
• Molecular Formular: C13H11F2N3O2
• Molecular Mass: 279.2421464
• Monoisotopic Mass: 279.08193305
• SMILES: [C@H]1([C@](Cn2cncn2)(c2c(cc(cc2)F)F)OC1=O)C
• Canonical SMILES: O=C1O[C@@]([C@H]1C)(Cn1cncn1)c1ccc(cc1F)F
• InChI: InChI=1S/C13H11F2N3O2/c1-8-12(19)20-13(8,5-18-7-16-6-17-18)10-3-2-9(14)4-11(10)15/h2-4,6-8H,5H2,1H3/t8-,13+/m0/s1
• InChIKey: HHIPUCKYJXINPH-ISVAXAHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2,4-difluorophenyl)-3-methyl-4-(1H-1,2,4-triazol-1-ylmethyl)oxetan-2-one
• IUPAC Traditional name: (3R,4R)-4-(2,4-difluorophenyl)-3-methyl-4-(1,2,4-triazol-1-ylmethyl)oxetan-2-one
• Synonyms: (3R,4R)-4-(2,4-Difluorophenyl)-3-methyl-4-(1H-1,2,4-triazol-1-ylmethyl)-2-oxetanone

Database IDs

• CAS Number: 1165800-97-4
• PubChem SID: 162261589
• PubChem CID: 71316086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9401201
• LogD (pH = 7.4): 1.9403476
• Log P: 1.9403504
• Molar Refractivity: 76.8993 cm^3
• Polarizability: 24.62454 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: Yello Syrup

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D446060

Intermediate in the preparation of Ravuconazole (R128000).