5-amino-N-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 76618
• Molecular Formular: C11H10ClN3O2
• Molecular Mass: 251.669
• Monoisotopic Mass: 251.04615426
• SMILES: n1c(c(c(o1)N)C(=O)Nc1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1c(N)onc1C
• InChI: InChI=1S/C11H10ClN3O2/c1-6-9(10(13)17-15-6)11(16)14-8-4-2-7(12)3-5-8/h2-5H,13H2,1H3,(H,14,16)
• InChIKey: GSPKGJZNDRJLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-amino-N-(4-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxamide
• Synonyms: 5-Amino-N-(4-chlorophenyl)-3-methylisoxazole-4-carboxamide

Database IDs

• MDL Number: MFCD03792666
• PubChem SID: 162041522
• PubChem CID: 1384030

CALCULATED PROPERTIES

• Acid pKa: 10.321028
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0753312
• LogD (pH = 7.4): 2.0749598
• Log P: 2.075456
• Molar Refractivity: 66.3835 cm^3
• Polarizability: 23.77554 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant