{4-[(dimethyl-1,2-oxazol-4-yl)methoxy]-2,6-difluorophenyl}methanol

• ChemBase ID: 798444
• Molecular Formular: C13H13F2NO3
• Molecular Mass: 269.2440264
• Monoisotopic Mass: 269.08634972
• SMILES: C(O)c1c(cc(cc1F)OCc1c(noc1C)C)F
• Canonical SMILES: OCc1c(F)cc(cc1F)OCc1c(C)noc1C
• InChI: InChI=1S/C13H13F2NO3/c1-7-11(8(2)19-16-7)6-18-9-3-12(14)10(5-17)13(15)4-9/h3-4,17H,5-6H2,1-2H3
• InChIKey: WCFPVRSKZABJHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(dimethyl-1,2-oxazol-4-yl)methoxy]-2,6-difluorophenyl}methanol
• IUPAC Traditional name: {4-[(dimethyl-1,2-oxazol-4-yl)methoxy]-2,6-difluorophenyl}methanol
• Synonyms: 4-((3,5-dimethyl-4-isoxazolyl)methoxy)-2,6-difluorobenzenemethanol

Database IDs

• CAS Number: 438049-85-5

CALCULATED PROPERTIES

• Acid pKa: 14.058606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7535436
• LogD (pH = 7.4): 1.7535782
• Log P: 1.7535787
• Molar Refractivity: 65.5657 cm^3
• Polarizability: 23.930426 Å^3
• Polar Surface Area: 55.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%