1,3-oxazol-4-ylmethanol

• ChemBase ID: 90277
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: n1cocc1CO
• Canonical SMILES: OCc1cocn1
• InChI: InChI=1S/C4H5NO2/c6-1-4-2-7-3-5-4/h2-3,6H,1H2
• InChIKey: BKHIXCNJVHVHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazol-4-ylmethanol
• IUPAC Traditional name: 1,3-oxazol-4-ylmethanol
• Synonyms: (1,3-Oxazol-4-yl)methanol; 4-(Hydroxymethyl)-1,3-oxazole

Database IDs

• CAS Number: 155742-48-6
• MDL Number: MFCD08703646
• PubChem SID: 162077109
• PubChem CID: 15930578

CALCULATED PROPERTIES

• Acid pKa: 13.678871
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7707412
• LogD (pH = 7.4): -0.7707409
• Log P: -0.7707407
• Molar Refractivity: 23.0611 cm^3
• Polarizability: 8.850698 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/Keep Cold