ethyl 4-[(4-chlorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 41620
• Molecular Formular: C14H13ClN2O4
• Molecular Mass: 308.71702
• Monoisotopic Mass: 308.05638459
• SMILES: c1(c(noc1C)C(=O)OCC)C(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)c1noc(c1C(=O)Nc1ccc(cc1)Cl)C
• InChI: InChI=1S/C14H13ClN2O4/c1-3-20-14(19)12-11(8(2)21-17-12)13(18)16-10-6-4-9(15)5-7-10/h4-7H,3H2,1-2H3,(H,16,18)
• InChIKey: WMOOOFRTGANMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-chlorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-chlorophenyl)carbamoyl]-5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: Ethyl 4-[(4-chloroanilino)carbonyl]-5-methyl-3-isoxazolecarboxylate

Database IDs

• CAS Number: 134889-04-6
• MDL Number: MFCD00664765
• PubChem SID: 162046383
• PubChem CID: 2764033

CALCULATED PROPERTIES

• Acid pKa: 9.842623
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7793984
• LogD (pH = 7.4): 2.7779307
• Log P: 2.7794173
• Molar Refractivity: 79.3899 cm^3
• Polarizability: 28.961113 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%