3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 94498
• Molecular Formular: C11H8ClFN2O2
• Molecular Mass: 254.6448232
• Monoisotopic Mass: 254.02583341
• SMILES: n1c(c2c(cccc2Cl)F)c(c(o1)C)C(=O)N
• Canonical SMILES: Fc1cccc(c1c1noc(c1C(=O)N)C)Cl
• InChI: InChI=1S/C11H8ClFN2O2/c1-5-8(11(14)16)10(15-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H2,14,16)
• InChIKey: PPKCMGUTHICRLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• Synonyms: 3-(2-chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide; 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxamide 97%

Database IDs

• CAS Number: 4415-11-6
• MDL Number: MFCD00173954
• PubChem SID: 162081152
• PubChem CID: 2736583

CALCULATED PROPERTIES

• Acid pKa: 13.3575535
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.167815
• LogD (pH = 7.4): 2.1678154
• Log P: 2.1678152
• Molar Refractivity: 61.5135 cm^3
• Polarizability: 23.515512 Å^3
• Polar Surface Area: 69.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%