(3-ethyl-1,2-oxazol-5-yl)methanol

• ChemBase ID: 30851
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: n1oc(cc1CC)CO
• Canonical SMILES: CCc1noc(c1)CO
• InChI: InChI=1S/C6H9NO2/c1-2-5-3-6(4-8)9-7-5/h3,8H,2,4H2,1H3
• InChIKey: PUWYXPHAQNCKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethyl-1,2-oxazol-5-yl)methanol
• IUPAC Traditional name: (3-ethyl-1,2-oxazol-5-yl)methanol
• Synonyms: (3-ethyl-5-isoxazolyl)methanol; (3-Ethyl-isoxazol-5-yl)-methanol

Database IDs

• CAS Number: 14716-90-6
• MDL Number: MFCD11048458
• PubChem SID: 160994158
• PubChem CID: 12905095

CALCULATED PROPERTIES

• Acid pKa: 13.359098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32234576
• LogD (pH = 7.4): 0.3223481
• Log P: 0.3223486
• Molar Refractivity: 33.4118 cm^3
• Polarizability: 12.416816 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false