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

• ChemBase ID: 115251
• Molecular Formular: C11H9NO4
• Molecular Mass: 219.19346
• Monoisotopic Mass: 219.05315777
• SMILES: c1(cc(no1)CO)c1cc2c(OCO2)cc1
• Canonical SMILES: OCc1noc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H9NO4/c13-5-8-4-10(16-12-8)7-1-2-9-11(3-7)15-6-14-9/h1-4,13H,5-6H2
• InChIKey: WBUGIOKLFAAOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methanol
• IUPAC Traditional name: [5-(2H-1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]methanol
• Synonyms: [5-(1,3-benzodioxol-5-yl)isoxazol-3-yl]methanol

Database IDs

• MDL Number: MFCD11986426
• PubChem SID: 162100209
• PubChem CID: 33676711

CALCULATED PROPERTIES

• Acid pKa: 13.721883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.842373
• LogD (pH = 7.4): 0.8423731
• Log P: 0.8423733
• Molar Refractivity: 54.5743 cm^3
• Polarizability: 22.201385 Å^3
• Polar Surface Area: 64.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.518

Product Information

• Purity: 95+%