1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase ID: 240615
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: c1(c(onc1CC)C)C(=O)C
• Canonical SMILES: CCc1noc(c1C(=O)C)C
• InChI: InChI=1S/C8H11NO2/c1-4-7-8(5(2)10)6(3)11-9-7/h4H2,1-3H3
• InChIKey: BKFQPAPZRAPACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)ethanone
• Synonyms: 1-(3-ethyl-5-methyl-1,2-oxazol-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD22392180
• PubChem SID: 164296525
• PubChem CID: 12720320

CALCULATED PROPERTIES

• Acid pKa: 14.580147
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9268964
• LogD (pH = 7.4): 0.92690593
• Log P: 0.92690605
• Molar Refractivity: 42.2709 cm^3
• Polarizability: 15.450862 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%