ethyl 5-amino-3-ethyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 804441
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: o1nc(c(c1N)C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)c1c(CC)noc1N
• InChI: InChI=1S/C8H12N2O3/c1-3-5-6(7(9)13-10-5)8(11)12-4-2/h3-4,9H2,1-2H3
• InChIKey: XIYBSGTXCNLJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-3-ethyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-3-ethyl-1,2-oxazole-4-carboxylate
• Synonyms: ETHYL 5-AMINO-3-ETHYLISOXAZOLE-4-CARBOXYLATE

Database IDs

• CAS Number: 71377-77-0

CALCULATED PROPERTIES

• Acid pKa: 13.235784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.440282
• LogD (pH = 7.4): 1.4403458
• Log P: 1.4403472
• Molar Refractivity: 47.446 cm^3
• Polarizability: 17.423512 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%