2-(3-methyl-5-phenyl-1,2-oxazol-4-yl)ethan-1-ol

• ChemBase ID: 122449
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(c(c(no1)C)CCO)c1ccccc1
• Canonical SMILES: OCCc1c(C)noc1c1ccccc1
• InChI: InChI=1S/C12H13NO2/c1-9-11(7-8-14)12(15-13-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3
• InChIKey: CTRGNEVRQGHWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-5-phenyl-1,2-oxazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methyl-5-phenyl-1,2-oxazol-4-yl)ethanol
• Synonyms: 2-(3-methyl-5-phenylisoxazol-4-yl)ethanol

Database IDs

• PubChem SID: 162216802
• PubChem CID: 4589532

CALCULATED PROPERTIES

• Acid pKa: 15.5912075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5576701
• LogD (pH = 7.4): 1.557699
• Log P: 1.5576993
• Molar Refractivity: 58.6761 cm^3
• Polarizability: 23.253592 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true