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

• ChemBase ID: 810904
• Molecular Formular: C11H7NO4
• Molecular Mass: 217.17758
• Monoisotopic Mass: 217.03750771
• SMILES: o1nc(cc1C=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=Cc1onc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H7NO4/c13-5-8-4-9(12-16-8)7-1-2-10-11(3-7)15-6-14-10/h1-5H,6H2
• InChIKey: KHQNHCFTMQNZCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 808739-26-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6266037
• LogD (pH = 7.4): 1.6266038
• Log P: 1.6266038
• Molar Refractivity: 54.4926 cm^3
• Polarizability: 21.65154 Å^3
• Polar Surface Area: 61.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%