1,3-oxazol-2-ylmethanol

• ChemBase ID: 90276
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: o1ccnc1CO
• Canonical SMILES: OCc1ncco1
• InChI: InChI=1S/C4H5NO2/c6-3-4-5-1-2-7-4/h1-2,6H,3H2
• InChIKey: IEHJKGRLVGZCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazol-2-ylmethanol
• IUPAC Traditional name: 1,3-oxazol-2-ylmethanol
• Synonyms: (1,3-Oxazol-2-yl)methanol; 2-(Hydroxymethyl)-1,3-oxazole

Database IDs

• CAS Number: 130551-92-7
• MDL Number: MFCD08703642
• PubChem SID: 162077108
• PubChem CID: 14786610

CALCULATED PROPERTIES

• Acid pKa: 13.096901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.77904665
• LogD (pH = 7.4): -0.779047
• Log P: -0.7790461
• Molar Refractivity: 22.9103 cm^3
• Polarizability: 8.85154 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant