2-bromo-1-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethan-1-one

• ChemBase ID: 86617
• Molecular Formular: C12H8BrCl2NO2
• Molecular Mass: 349.00742
• Monoisotopic Mass: 346.91154586
• SMILES: n1c(c2ccc(cc2Cl)Cl)c(c(o1)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1c(C)onc1c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H8BrCl2NO2/c1-6-11(10(17)5-13)12(16-18-6)8-3-2-7(14)4-9(8)15/h2-4H,5H2,1H3
• InChIKey: LXRRTRGZFAPFEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
• Synonyms: 2-bromo-1-[3-(2,4-dichlorophenyl)-5-methyl-4-isoxazolyl]-1-ethanone

Database IDs

• MDL Number: MFCD00662707
• PubChem SID: 162073733
• PubChem CID: 2799593

CALCULATED PROPERTIES

• Acid pKa: 13.821225
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0590034
• LogD (pH = 7.4): 4.059004
• Log P: 4.0590043
• Molar Refractivity: 75.163 cm^3
• Polarizability: 29.360935 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true