[3-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methanol

• ChemBase ID: 810899
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: C(O)c1onc(c1)c1cc2c(OCO2)cc1
• Canonical SMILES: OCc1onc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H9NO4/c13-5-8-4-9(12-16-8)7-1-2-10-11(3-7)15-6-14-10/h1-4,13H,5-6H2
• InChIKey: ZHPSCWJFYANYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methanol
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-5-yl]methanol
• Synonyms: (3-BENZO[1,3]DIOXOL-5-YL-ISOXAZOL-5-YL)-METHANOL

Database IDs

• CAS Number: 438565-34-5

CALCULATED PROPERTIES

• Acid pKa: 13.311179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1467514
• LogD (pH = 7.4): 1.1467512
• Log P: 1.1467518
• Molar Refractivity: 54.7245 cm^3
• Polarizability: 22.198122 Å^3
• Polar Surface Area: 64.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%