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

• ChemBase ID: 58330
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: o1c(c(c(n1)c1ccccc1OC)C(=O)N)N
• Canonical SMILES: COc1ccccc1c1noc(c1C(=O)N)N
• InChI: InChI=1S/C11H11N3O3/c1-16-7-5-3-2-4-6(7)9-8(10(12)15)11(13)17-14-9/h2-5H,13H2,1H3,(H2,12,15)
• InChIKey: OGRANJDFVQLZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146466
• PubChem SID: 162063093
• PubChem CID: 45032990

CALCULATED PROPERTIES

• Acid pKa: 13.186067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9741944
• LogD (pH = 7.4): 0.9742012
• Log P: 0.97420096
• Molar Refractivity: 61.7595 cm^3
• Polarizability: 23.779114 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false