4-methyl-1,3-oxazole

• ChemBase ID: 288518
• Molecular Formular: C4H5NO
• Molecular Mass: 83.0886
• Monoisotopic Mass: 83.03711379
• SMILES: Cc1cocn1
• Canonical SMILES: Cc1cocn1
• InChI: InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3
• InChIKey: PUMREIFKTMLCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-oxazole
• IUPAC Traditional name: 4-methyloxazol
• Synonyms: 4-Methyloxazole

Database IDs

• CAS Number: 693-93-6
• MDL Number: MFCD11110237
• PubChem SID: 180674049
• PubChem CID: 69663

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.04650342
• LogD (pH = 7.4): 0.04650732
• Log P: 0.04650737
• Molar Refractivity: 21.3589 cm^3
• Polarizability: 8.095757 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%