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

• ChemBase ID: 77768
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: n1c(cc(o1)CO)C
• Canonical SMILES: Cc1cc(on1)CO
• InChI: InChI=1S/C5H7NO2/c1-4-2-5(3-7)8-6-4/h2,7H,3H2,1H3
• InChIKey: OFSDWHRZVRCPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methyl-1,2-oxazol-5-yl)methanol
• IUPAC Traditional name: (3-methyl-1,2-oxazol-5-yl)methanol
• Synonyms: (3-methylisoxazol-5-yl)methanol; (3-Methylisoxazol-5-yl)methanol; 5-(Hydroxymethyl)-3-methylisoxazole 97%; (3-methyl-5-isoxazolyl)methanol

Database IDs

• CAS Number: 14716-89-3
• MDL Number: MFCD09859210
• PubChem SID: 162042637
• PubChem CID: 10820493

CALCULATED PROPERTIES

• Acid pKa: 13.363541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.37819102
• LogD (pH = 7.4): -0.37818778
• Log P: -0.37818727
• Molar Refractivity: 28.7849 cm^3
• Polarizability: 10.595753 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%