(4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 167434
• Molecular Formular: C13H12F2N4O2
• Molecular Mass: 294.2567864
• Monoisotopic Mass: 294.09283208
• SMILES: O1[C@]([C@H](NC1=O)C)(c1ccc(cc1F)F)Cn1ncnc1
• Canonical SMILES: O=C1N[C@@H]([C@](O1)(Cn1cncn1)c1ccc(cc1F)F)C
• InChI: InChI=1S/C13H12F2N4O2/c1-8-13(21-12(20)18-8,5-19-7-16-6-17-19)10-3-2-9(14)4-11(10)15/h2-4,6-8H,5H2,1H3,(H,18,20)/t8-,13-/m1/s1
• InChIKey: DYVPPBYFZOBSGJ-AMIZOPFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4R,5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
• Synonyms: (4R-trans)-5-(2,4-Difluorophenyl)-4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-2-oxazolidinon; (4R,5R)-5-(2,4-Difluorophenyl)-4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-2-oxazolidinone

Database IDs

• CAS Number: 169058-26-8
• PubChem SID: 162261567
• PubChem CID: 10063018

CALCULATED PROPERTIES

• Acid pKa: 10.790726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5939708
• LogD (pH = 7.4): 1.5940436
• Log P: 1.594203
• Molar Refractivity: 80.2077 cm^3
• Polarizability: 25.794176 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Tan Solid
• Melting Point: 178-181°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D445900

Intermediate in the preparation of Albaconazole.