5-amino-3-methyl-1,2-oxazole-4-carboxamide

• ChemBase ID: 41416
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: c1(c(onc1C)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)onc1C
• InChI: InChI=1S/C5H7N3O2/c1-2-3(4(6)9)5(7)10-8-2/h7H2,1H3,(H2,6,9)
• InChIKey: KDSCHAHLJUDMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: 5-amino-3-methyl-1,2-oxazole-4-carboxamide
• Synonyms: 5-Amino-3-methyl-4-isoxazolecarboxamide

Database IDs

• CAS Number: 35261-06-4
• MDL Number: MFCD03425767
• PubChem SID: 162046179
• PubChem CID: 2763950

CALCULATED PROPERTIES

• Acid pKa: 12.795966
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.76996905
• LogD (pH = 7.4): -0.7698336
• Log P: -0.76983327
• Molar Refractivity: 35.1236 cm^3
• Polarizability: 12.2163105 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 200 °C; 196-200°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%