2-methyl-1,3-oxazole

• ChemBase ID: 800778
• Molecular Formular: C4H5NO
• Molecular Mass: 83.0886
• Monoisotopic Mass: 83.03711379
• SMILES: o1c(ncc1)C
• Canonical SMILES: Cc1ncco1
• InChI: InChI=1S/C4H5NO/c1-4-5-2-3-6-4/h2-3H,1H3
• InChIKey: ZCHCHJQEWYIJDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-oxazole
• IUPAC Traditional name: 2-methyl-1,3-oxazole
• Synonyms: 2-methyloxazole

Database IDs

• CAS Number: 23012-10-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.038168892
• LogD (pH = 7.4): 0.038201515
• Log P: 0.038201932
• Molar Refractivity: 21.2081 cm^3
• Polarizability: 8.096031 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%