(dimethyl-1,3-oxazol-5-yl)methanol

• ChemBase ID: 57577
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: c1(nc(c(o1)CO)C)C
• Canonical SMILES: OCc1oc(nc1C)C
• InChI: InChI=1S/C6H9NO2/c1-4-6(3-8)9-5(2)7-4/h8H,3H2,1-2H3
• InChIKey: BFWHIILNKOBBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (dimethyl-1,3-oxazol-5-yl)methanol
• IUPAC Traditional name: (dimethyl-1,3-oxazol-5-yl)methanol
• Synonyms: (2,4-Dimethyl-1,3-oxazol-5-yl)methanol

Database IDs

• CAS Number: 214553-55-6
• MDL Number: MFCD10699443
• PubChem SID: 162062340
• PubChem CID: 10558637

CALCULATED PROPERTIES

• Acid pKa: 13.581783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6777852
• LogD (pH = 7.4): -0.67777693
• Log P: -0.6777765
• Molar Refractivity: 32.493 cm^3
• Polarizability: 12.344576 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false