3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 101877
• Molecular Formular: C12H9Cl2NO3
• Molecular Mass: 286.11076
• Monoisotopic Mass: 284.99594851
• SMILES: c1(c(c(on1)CC)C(=O)O)c1c(Cl)cccc1Cl
• Canonical SMILES: CCc1onc(c1C(=O)O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C12H9Cl2NO3/c1-2-8-10(12(16)17)11(15-18-8)9-6(13)4-3-5-7(9)14/h3-5H,2H2,1H3,(H,16,17)
• InChIKey: NTKPZYSITUZWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-(2,6-dichlorophenyl)-5-ethylisoxazole-4-carboxylic acid

Database IDs

• CAS Number: 286435-86-7
• MDL Number: MFCD00207239
• PubChem SID: 162088554
• PubChem CID: 2726282

CALCULATED PROPERTIES

• Acid pKa: 3.9143949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3667607
• LogD (pH = 7.4): 0.75250757
• Log P: 3.958623
• Molar Refractivity: 68.8037 cm^3
• Polarizability: 27.048075 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%