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

• ChemBase ID: 795994
• Molecular Formular: C13H11Cl2NO3
• Molecular Mass: 300.13734
• Monoisotopic Mass: 299.01159858
• SMILES: o1nc(c(c1C(C)C)C(=O)O)c1c(cccc1Cl)Cl
• Canonical SMILES: OC(=O)c1c(onc1c1c(Cl)cccc1Cl)C(C)C
• InChI: InChI=1S/C13H11Cl2NO3/c1-6(2)12-10(13(17)18)11(16-19-12)9-7(14)4-3-5-8(9)15/h3-6H,1-2H3,(H,17,18)
• InChIKey: CJHBOPAQVKEDHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-5-isopropyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-(1-methylethyl)-

Database IDs

• CAS Number: 774605-58-2

CALCULATED PROPERTIES

• Acid pKa: 3.9097965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7273328
• LogD (pH = 7.4): 1.1150887
• Log P: 4.3235955
• Molar Refractivity: 73.2753 cm^3
• Polarizability: 28.875744 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%