(4-methyl-1,3-oxazol-5-yl)methanol

• ChemBase ID: 798447
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: C(O)c1ocnc1C
• Canonical SMILES: Cc1ncoc1CO
• InChI: InChI=1S/C5H7NO2/c1-4-5(2-7)8-3-6-4/h3,7H,2H2,1H3
• InChIKey: RMNSUMDMIHSPIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-1,3-oxazol-5-yl)methanol
• IUPAC Traditional name: (4-methyl-1,3-oxazol-5-yl)methanol
• Synonyms: 4-methyl-1,3-oxazole-5-methanol

Database IDs

• CAS Number: 45515-23-9

CALCULATED PROPERTIES

• Acid pKa: 13.479535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8008426
• LogD (pH = 7.4): -0.8008416
• Log P: -0.8008413
• Molar Refractivity: 28.0523 cm^3
• Polarizability: 10.594951 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%