[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanol

• ChemBase ID: 115250
• Molecular Formular: C12H11NO4
• Molecular Mass: 233.22004
• Monoisotopic Mass: 233.06880784
• SMILES: c1(cc(no1)CO)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCc1noc(c1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H11NO4/c14-7-9-6-11(17-13-9)8-1-2-10-12(5-8)16-4-3-15-10/h1-2,5-6,14H,3-4,7H2
• InChIKey: QNKJCCWGHUHDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanol
• IUPAC Traditional name: [5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanol
• Synonyms: [5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]methanol

Database IDs

• CAS Number: 763109-37-1
• MDL Number: MFCD06199343
• PubChem SID: 162101250
• PubChem CID: 16641467

CALCULATED PROPERTIES

• Acid pKa: 13.722235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.732272
• LogD (pH = 7.4): 0.73227215
• Log P: 0.7322723
• Molar Refractivity: 59.7648 cm^3
• Polarizability: 24.039164 Å^3
• Polar Surface Area: 64.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.408

Product Information

• Purity: 95+%