N-[4-amino-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide hydrochloride

• ChemBase ID: 262220
• Molecular Formular: C12H11ClF3N3O2
• Molecular Mass: 321.6828496
• Monoisotopic Mass: 321.04918895
• SMILES: c1(C(=O)Nc2cc(C(F)(F)F)c(cc2)N)c(onc1)C.Cl
• Canonical SMILES: O=C(c1cnoc1C)Nc1ccc(c(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C12H10F3N3O2.ClH/c1-6-8(5-17-20-6)11(19)18-7-2-3-10(16)9(4-7)12(13,14)15;/h2-5H,16H2,1H3,(H,18,19);1H
• InChIKey: WZRVUSITHCBRNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-amino-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide hydrochloride
• IUPAC Traditional name: N-[4-amino-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide hydrochloride
• Synonyms: N-[4-amino-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD12913101
• PubChem SID: 164318130
• PubChem CID: 45792004

CALCULATED PROPERTIES

• Acid pKa: 10.578535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6780659
• LogD (pH = 7.4): 1.6778853
• Log P: 1.6781598
• Molar Refractivity: 68.8573 cm^3
• Polarizability: 23.171997 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 1.476

Product Information

• Purity: 95%