1-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one

• ChemBase ID: 255103
• Molecular Formular: C12H10N2O4
• Molecular Mass: 246.2188
• Monoisotopic Mass: 246.06405681
• SMILES: n1c(noc1CC(=O)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(=O)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H10N2O4/c1-7(15)4-11-13-12(14-18-11)8-2-3-9-10(5-8)17-6-16-9/h2-3,5H,4,6H2,1H3
• InChIKey: KJSDWQGFYFGMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]acetone

Database IDs

• MDL Number: MFCD09971427
• PubChem SID: 164311013
• PubChem CID: 28819137

CALCULATED PROPERTIES

• Acid pKa: 11.443708
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3009968
• LogD (pH = 7.4): 2.3009582
• Log P: 2.3009973
• Molar Refractivity: 72.188 cm^3
• Polarizability: 23.8385 Å^3
• Polar Surface Area: 74.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.537

Product Information

• Purity: 95%