[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methanol

• ChemBase ID: 115249
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(cc(no1)CO)c1cc2c(OC(C2)C)cc1
• Canonical SMILES: OCc1noc(c1)c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C13H13NO3/c1-8-4-10-5-9(2-3-12(10)16-8)13-6-11(7-15)14-17-13/h2-3,5-6,8,15H,4,7H2,1H3
• InChIKey: SLWVFRMGBCNCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986425
• PubChem SID: 162099924
• PubChem CID: 44116709

CALCULATED PROPERTIES

• Acid pKa: 13.724561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5179317
• LogD (pH = 7.4): 1.5179319
• Log P: 1.517932
• Molar Refractivity: 62.999 cm^3
• Polarizability: 25.109346 Å^3
• Polar Surface Area: 55.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.174

Product Information

• Purity: 94%