ethyl 5-amino-1,2-oxazole-4-carboxylate

• ChemBase ID: 30494
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: c1(c(onc1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnoc1N
• InChI: InChI=1S/C6H8N2O3/c1-2-10-6(9)4-3-8-11-5(4)7/h3H,2,7H2,1H3
• InChIKey: HKXQLDZBVOTKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1,2-oxazole-4-carboxylate
• Synonyms: ethyl 5-aminoisoxazole-4-carboxylate; 5-Amino-isoxazole-4-carboxylic acid ethyl ester; ethyl 5-amino-4-isoxazolecarboxylate

Database IDs

• CAS Number: 34859-64-8
• MDL Number: MFCD00014093
• PubChem SID: 160993801
• PubChem CID: 1502094

CALCULATED PROPERTIES

• Acid pKa: 13.062735
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6084369
• LogD (pH = 7.4): 0.6084402
• Log P: 0.6084412
• Molar Refractivity: 38.2276 cm^3
• Polarizability: 13.8681755 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%