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

• ChemBase ID: 79680
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: n1c(c2ccccc2)oc(c1CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C13H13NO3/c1-9-11(8-12(15)16-2)14-13(17-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
• InChIKey: UDWQWRFEUXUBHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate
• IUPAC Traditional name: methyl 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate
• Synonyms: methyl 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetate

Database IDs

• CAS Number: 103788-64-3
• MDL Number: MFCD00203858
• PubChem SID: 162044443
• PubChem CID: 2775318

CALCULATED PROPERTIES

• Acid pKa: 19.035652
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3089554
• LogD (pH = 7.4): 2.3089614
• Log P: 2.3089614
• Molar Refractivity: 72.7234 cm^3
• Polarizability: 24.635244 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true