4-methyl-1,2-oxazole

• ChemBase ID: 261280
• Molecular Formular: C4H5NO
• Molecular Mass: 83.0886
• Monoisotopic Mass: 83.03711379
• SMILES: n1occ(c1)C
• Canonical SMILES: Cc1conc1
• InChI: InChI=1S/C4H5NO/c1-4-2-5-6-3-4/h2-3H,1H3
• InChIKey: VHWFNFITHSPBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2-oxazole
• IUPAC Traditional name: 4-methyl-1,2-oxazole
• Synonyms: 4-methyl-1,2-oxazole

Database IDs

• MDL Number: MFCD04118106
• PubChem SID: 164317190
• PubChem CID: 12150354

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.85121197
• LogD (pH = 7.4): 0.8512126
• Log P: 0.8512126
• Molar Refractivity: 22.5412 cm^3
• Polarizability: 8.098655 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.39

Product Information

• Purity: 95%