5-methyl-1,3-oxazol-2-ol

• ChemBase ID: 803953
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: o1c(ncc1C)O
• Canonical SMILES: Cc1cnc(o1)O
• InChI: InChI=1S/C4H5NO2/c1-3-2-5-4(6)7-3/h2H,1H3,(H,5,6)
• InChIKey: QXOLMGWWCMLVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,3-oxazol-2-ol
• IUPAC Traditional name: 5-methyl-1,3-oxazol-2-ol
• Synonyms: 5-METHYLOXAZOL-2-OL

Database IDs

• CAS Number: 13627-02-6

CALCULATED PROPERTIES

• Acid pKa: 8.116723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.49434233
• LogD (pH = 7.4): 0.4197149
• Log P: 0.4953832
• Molar Refractivity: 23.3713 cm^3
• Polarizability: 8.778788 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%