2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-ol

• ChemBase ID: 63545
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(oc(C)c(CCO)n1)c1ccccc1
• Canonical SMILES: OCCc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C12H13NO2/c1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3
• InChIKey: JYWHQBLLIBQGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanol
• Synonyms: 4-(2-Hydroxyethyl)-5-methyl-2-phenyl-1,3-oxazole; 5-Methyl-2-phenyl-oxazoleethanol; 2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-ol; 2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethanol; 4-(2-Hydroxyethyl)-5-methyl-2-phenyloxazole; 2-(5-Methyl-2-phenyloxazole-4-yl)ethanol; 2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-ol

Database IDs

• CAS Number: 103788-65-4
• MDL Number: MFCD00100006
• PubChem SID: 162029284
• PubChem CID: 725585

CALCULATED PROPERTIES

• Acid pKa: 15.556079
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6905922
• LogD (pH = 7.4): 1.6906035
• Log P: 1.6906036
• Molar Refractivity: 68.0118 cm^3
• Polarizability: 22.569008 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Pale-Yellow Solid
• Melting Point: 74-75°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%

DETAILS

Toronto Research Chemicals - M326125

Muraglitazar intermediate.

REFERENCES

• Tang, L., et al.: Eur. J. Med. Chem., 43, 1997 (2008)
• Benardeau, A., et al.: Bioorg. Med. Chem. Lett., 19, 2468 (2008)