(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanoic acid

• ChemBase ID: 167423
• Molecular Formular: C13H13F2N3O3
• Molecular Mass: 297.2574264
• Monoisotopic Mass: 297.09249773
• SMILES: n1(C[C@]([C@@H](C)C(=O)O)(O)c2ccc(cc2F)F)ncnc1
• Canonical SMILES: OC(=O)[C@@H]([C@@](c1ccc(cc1F)F)(Cn1cncn1)O)C
• InChI: InChI=1S/C13H13F2N3O3/c1-8(12(19)20)13(21,5-18-7-16-6-17-18)10-3-2-9(14)4-11(10)15/h2-4,6-8,21H,5H2,1H3,(H,19,20)/t8-,13+/m0/s1
• InChIKey: QUOMTGYGYQRSMC-ISVAXAHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanoic acid
• IUPAC Traditional name: (2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
• Synonyms: [R-(R*,R*)]-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanoic Acid; (αR,βR)-β-(2,4-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanoic Acid

Database IDs

• CAS Number: 166948-49-8
• PubChem SID: 162261556
• PubChem CID: 10040259

CALCULATED PROPERTIES

• Acid pKa: 3.5916328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.66178465
• LogD (pH = 7.4): -2.0818481
• Log P: 1.0937396
• Molar Refractivity: 80.3915 cm^3
• Polarizability: 25.792276 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - D445830

Intermediate in the preparation of Albaconazole.