ethyl 2-(2H-1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate

• ChemBase ID: 810966
• Molecular Formular: C13H11NO5
• Molecular Mass: 261.23014
• Monoisotopic Mass: 261.06372246
• SMILES: o1c(nc(c1)C(=O)OCC)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H11NO5/c1-2-16-13(15)9-6-17-12(14-9)8-3-4-10-11(5-8)19-7-18-10/h3-6H,2,7H2,1H3
• InChIKey: XMPZIFCAOOKYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2H-1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(2H-1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
• Synonyms: 2-BENZO[1,3]DIOXOL-5-YL-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.309276
• LogD (pH = 7.4): 2.309276
• Log P: 2.109276
• Molar Refractivity: 74.0378 cm^3
• Polarizability: 25.38821 Å^3
• Polar Surface Area: 70.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%