5-amino-3-(4-ethoxyphenyl)-1,2-oxazole-4-carboxamide

• ChemBase ID: 58333
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: o1c(c(c(n1)c1ccc(cc1)OCC)C(=O)N)N
• Canonical SMILES: CCOc1ccc(cc1)c1noc(c1C(=O)N)N
• InChI: InChI=1S/C12H13N3O3/c1-2-17-8-5-3-7(4-6-8)10-9(11(13)16)12(14)18-15-10/h3-6H,2,14H2,1H3,(H2,13,16)
• InChIKey: SHSPGUZFWCPJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(4-ethoxyphenyl)-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-amino-3-(4-ethoxyphenyl)-1,2-oxazole-4-carboxamide
• Synonyms: 5-Amino-3-(4-ethoxyphenyl)isoxazole-4-carboxamide

Database IDs

• MDL Number: MFCD15146469
• PubChem SID: 162063096
• PubChem CID: 45032993

CALCULATED PROPERTIES

• Acid pKa: 13.211046
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.330991
• LogD (pH = 7.4): 1.331009
• Log P: 1.3310089
• Molar Refractivity: 66.5081 cm^3
• Polarizability: 25.607248 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false