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

• ChemBase ID: 88354
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: n1c(c2ccccc2)c(c(o1)C)C(O)C
• Canonical SMILES: CC(c1c(C)onc1c1ccccc1)O
• InChI: InChI=1S/C12H13NO2/c1-8(14)11-9(2)15-13-12(11)10-6-4-3-5-7-10/h3-8,14H,1-2H3
• InChIKey: DAQOOSLMUWKCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 945-49-3
• MDL Number: MFCD16631269
• PubChem SID: 162075317
• PubChem CID: 51341997

CALCULATED PROPERTIES

• Acid pKa: 14.275036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2196503
• LogD (pH = 7.4): 2.2196534
• Log P: 2.2196534
• Molar Refractivity: 58.6486 cm^3
• Polarizability: 23.3307 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon