methyl 2-(3-cyanophenyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 248765
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: c1(nc(oc1)c1cc(C#N)ccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1coc(n1)c1cccc(c1)C#N
• InChI: InChI=1S/C12H8N2O3/c1-16-12(15)10-7-17-11(14-10)9-4-2-3-8(5-9)6-13/h2-5,7H,1H3
• InChIKey: KJKNBDLOJVEXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-cyanophenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 2-(3-cyanophenyl)-1,3-oxazole-4-carboxylate
• Synonyms: methyl 2-(3-cyanophenyl)-1,3-oxazole-4-carboxylate

Database IDs

• PubChem SID: 164304675
• PubChem CID: 71758588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9853309
• LogD (pH = 7.4): 1.9853309
• Log P: 1.9853309
• Molar Refractivity: 69.2439 cm^3
• Polarizability: 22.870403 Å^3
• Polar Surface Area: 76.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.088

Product Information

• Purity: 95%