1-[5-methyl-3-(pyridin-4-yl)-1,2-oxazol-4-yl]propan-1-one

• ChemBase ID: 60125
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: o1c(c(c(n1)c1ccncc1)C(=O)CC)C
• Canonical SMILES: CCC(=O)c1c(C)onc1c1ccncc1
• InChI: InChI=1S/C12H12N2O2/c1-3-10(15)11-8(2)16-14-12(11)9-4-6-13-7-5-9/h4-7H,3H2,1-2H3
• InChIKey: PDCYHJRUBHASIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-methyl-3-(pyridin-4-yl)-1,2-oxazol-4-yl]propan-1-one
• IUPAC Traditional name: 1-[5-methyl-3-(pyridin-4-yl)-1,2-oxazol-4-yl]propan-1-one
• Synonyms: 1-(5-Methyl-3-pyridin-4-ylisoxazol-4-yl)-propan-1-one

Database IDs

• MDL Number: MFCD19103269
• PubChem SID: 162025866
• PubChem CID: 53216177

CALCULATED PROPERTIES

• Acid pKa: 15.00991
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6081563
• LogD (pH = 7.4): 1.610904
• Log P: 1.6109391
• Molar Refractivity: 60.2867 cm^3
• Polarizability: 23.713512 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false