ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 75685
• Molecular Formular: C12H10N2O5
• Molecular Mass: 262.2182
• Monoisotopic Mass: 262.05897143
• SMILES: n1coc(c1C(=O)OCC)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1ncoc1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O5/c1-2-18-12(15)10-11(19-7-13-10)8-3-5-9(6-4-8)14(16)17/h3-7H,2H2,1H3
• InChIKey: WFXGNVYQHVQFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate
• Synonyms: Ethyl 5-(4-nitrophenyl)oxazole-4-carboxylate; 5-(4-NITRO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER; Ethyl 5-(4-nitrophenyl)-1,3-oxazole-4-carboxylate

Database IDs

• CAS Number: 72030-87-6
• MDL Number: MFCD02179429
• PubChem SID: 162040603
• PubChem CID: 19614711

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.168483
• LogD (pH = 7.4): 2.168483
• Log P: 1.9684831
• Molar Refractivity: 64.5035 cm^3
• Polarizability: 25.462517 Å^3
• Polar Surface Area: 95.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%