4-benzyl-5-methyl-3-phenyl-1,2-oxazole

• ChemBase ID: 176534
• Molecular Formular: C17H15NO
• Molecular Mass: 249.3071
• Monoisotopic Mass: 249.11536411
• SMILES: C(c1c(onc1c1ccccc1)C)c1ccccc1
• Canonical SMILES: Cc1onc(c1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H15NO/c1-13-16(12-14-8-4-2-5-9-14)17(18-19-13)15-10-6-3-7-11-15/h2-11H,12H2,1H3
• InChIKey: SIXLWQCEAXLZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-methyl-3-phenyl-1,2-oxazole
• IUPAC Traditional name: 4-benzyl-5-methyl-3-phenyl-1,2-oxazole
• Synonyms: 5-Methyl-3-phenyl-4-(phenylmethyl)isoxazole; 3-Phenyl-4-benzyl-5-methylisoxazole

Database IDs

• CAS Number: 139395-94-1
• PubChem SID: 164232444
• PubChem CID: 71342853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.662216
• LogD (pH = 7.4): 4.6622224
• Log P: 4.6622224
• Molar Refractivity: 77.1511 cm^3
• Polarizability: 30.467104 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P319620

3-Phenyl-4-benzyl-5-methylisoxazole is an impurity of Valdecoxib (V090000), as an inflammation inhibitor. Valdecoxib impurity C.

REFERENCES

• Trivedi, N., et al.: Indian J. Hospital Pharmacy, 28, 105 (1991)