(3-methyl-1,2-oxazol-4-yl)methanol

• ChemBase ID: 798726
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: C(O)c1c(noc1)C
• Canonical SMILES: Cc1nocc1CO
• InChI: InChI=1S/C5H7NO2/c1-4-5(2-7)3-8-6-4/h3,7H,2H2,1H3
• InChIKey: IKGIRSAMZDRLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1,2-oxazol-4-yl)methanol
• IUPAC Traditional name: (3-methyl-1,2-oxazol-4-yl)methanol
• Synonyms: 3-methyl-4-isoxazolemethanol

Database IDs

• CAS Number: 100367-83-7

CALCULATED PROPERTIES

• Acid pKa: 13.861617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29819152
• LogD (pH = 7.4): -0.29818857
• Log P: -0.2981884
• Molar Refractivity: 28.9074 cm^3
• Polarizability: 10.594831 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%