methyl 3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazole-4-carboxylate

• ChemBase ID: 795993
• Molecular Formular: C14H13Cl2NO3
• Molecular Mass: 314.16392
• Monoisotopic Mass: 313.02724864
• SMILES: o1nc(c(c1C(C)C)C(=O)OC)c1c(cccc1Cl)Cl
• Canonical SMILES: COC(=O)c1c(onc1c1c(Cl)cccc1Cl)C(C)C
• InChI: InChI=1S/C14H13Cl2NO3/c1-7(2)13-11(14(18)19-3)12(17-20-13)10-8(15)5-4-6-9(10)16/h4-7H,1-3H3
• InChIKey: JEZLCCYWLZURAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 278597-28-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.66949
• LogD (pH = 7.4): 4.66949
• Log P: 4.66949
• Molar Refractivity: 78.0444 cm^3
• Polarizability: 30.949821 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%