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

• ChemBase ID: 115264
• Molecular Formular: C12H9NO5
• Molecular Mass: 247.20356
• Monoisotopic Mass: 247.04807239
• SMILES: c1(noc(c1)c1cc2c(OCO2)cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H9NO5/c1-15-12(14)8-5-10(18-13-8)7-2-3-9-11(4-7)17-6-16-9/h2-5H,6H2,1H3
• InChIKey: ZXOYDDIMCZXJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylate
• Synonyms: methyl 5-(1,3-benzodioxol-5-yl)isoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD11986432
• PubChem SID: 162099926
• PubChem CID: 33676739

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7175784
• LogD (pH = 7.4): 1.7175784
• Log P: 1.7175784
• Molar Refractivity: 59.9339 cm^3
• Polarizability: 24.210571 Å^3
• Polar Surface Area: 70.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.981

Product Information

• Purity: 95+%