5-(13C)methyl-3,4-diphenyl-4,5-dihydro(5-13C,2-15N)-1,2-oxazol-5-ol

• ChemBase ID: 167639
• Molecular Formular: C16H15NO2
• Molecular Mass: 256.27451857
• Monoisotopic Mass: 256.11402329
• SMILES: O1[15N]=C(C([13C]1(O)[13CH3])c1ccccc1)c1ccccc1
• Canonical SMILES: [13CH3][13C]1(O)O[15N]=C(C1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H15NO2/c1-16(18)14(12-8-4-2-5-9-12)15(17-19-16)13-10-6-3-7-11-13/h2-11,14,18H,1H3/i1+1,16+1,17+1
• InChIKey: LOFHVOCXHGAVHL-JZTCLKRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^1^3C)methyl-3,4-diphenyl-4,5-dihydro(5-^1^3C,2-^1^5N)-1,2-oxazol-5-ol
• IUPAC Traditional name: 5-(^1^3C)methyl-3,4-diphenyl(5-^1^3C,2-^1^5N)-4H-1,2-oxazol-5-ol
• Synonyms: 5-Hydroxy-5-methyl-3,4-diphenylisoxazoline-13C2, 15N; 4,5-Dihydro-5-methyl-3,4-diphenyl-5-isoxazolol-13C2, 15N

Database IDs

• PubChem SID: 162261772
• PubChem CID: 46781310

CALCULATED PROPERTIES

• Acid pKa: 11.177919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4105
• LogD (pH = 7.4): 3.417146
• Log P: 3.4173048
• Molar Refractivity: 73.6263 cm^3
• Polarizability: 28.58697 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D449172

Intermediate for the preparation of Isotope Labelled Valdecoxib.