[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]methanol

• ChemBase ID: 810897
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C(O)c1onc(c1)c1cc(c(cc1)C)C
• Canonical SMILES: OCc1onc(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H13NO2/c1-8-3-4-10(5-9(8)2)12-6-11(7-14)15-13-12/h3-6,14H,7H2,1-2H3
• InChIKey: DJBOHQXUGXUYGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]methanol
• Synonyms: [3-(3,4-DIMETHYL-PHENYL)-ISOXAZOL-5-YL]-METHANOL

Database IDs

• CAS Number: 885273-70-1

CALCULATED PROPERTIES

• Acid pKa: 13.311805
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5503607
• LogD (pH = 7.4): 2.5503604
• Log P: 2.5503612
• Molar Refractivity: 59.04 cm^3
• Polarizability: 23.251537 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%