2-chloro-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetamide

• ChemBase ID: 244758
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1c(onc1c1ccc(cc1)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C12H11ClN2O2/c1-8-2-4-9(5-3-8)10-6-12(17-15-10)14-11(16)7-13/h2-6H,7H2,1H3,(H,14,16)
• InChIKey: CJEVXSPSAAIOBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(4-methylphenyl)-1,2-oxazol-5-yl]acetamide
• Synonyms: 2-chloro-N-[3-(4-methylphenyl)isoxazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD06382858
• PubChem SID: 164300668
• PubChem CID: 2474302

CALCULATED PROPERTIES

• Acid pKa: 8.989536
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7484992
• LogD (pH = 7.4): 2.7381563
• Log P: 2.7486334
• Molar Refractivity: 66.1749 cm^3
• Polarizability: 25.735373 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.155

Product Information

• Purity: 95%