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

• ChemBase ID: 810940
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C(O)c1nc(oc1)c1cc(c(cc1)C)C
• Canonical SMILES: OCc1coc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C12H13NO2/c1-8-3-4-10(5-9(8)2)12-13-11(6-14)7-15-12/h3-5,7,14H,6H2,1-2H3
• InChIKey: HLHNWHIIDFGLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 885272-90-2

CALCULATED PROPERTIES

• Acid pKa: 13.73137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2808719
• LogD (pH = 7.4): 2.280872
• Log P: 2.2808723
• Molar Refractivity: 68.2451 cm^3
• Polarizability: 22.565538 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%