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

• ChemBase ID: 810965
• Molecular Formular: C11H7NO4
• Molecular Mass: 217.17758
• Monoisotopic Mass: 217.03750771
• SMILES: o1c(nc(c1)C=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=Cc1coc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H7NO4/c13-4-8-5-14-11(12-8)7-1-2-9-10(3-7)16-6-15-9/h1-5H,6H2
• InChIKey: LKKAPSMWLSOIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-1,3-oxazole-4-carbaldehyde
• Synonyms: 2-BENZO[1,3]DIOXOL-5-YL-OXAZOLE-4-CARBALDEHYDE

Database IDs

• CAS Number: 885273-46-1

CALCULATED PROPERTIES

• Log P: 1.9501864
• Molar Refractivity: 63.8347 cm^3
• Polarizability: 21.000523 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9501864
• LogD (pH = 7.4): 1.9501864

PROPERTIES

Product Information

• Purity: 98%