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

• ChemBase ID: 89932
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: n1c(N)oc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(o1)N
• InChI: InChI=1S/C6H8N2O3/c1-2-10-5(9)4-3-8-6(7)11-4/h3H,2H2,1H3,(H2,7,8)
• InChIKey: UHUDJKCNXFBBHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1,3-oxazole-5-carboxylate
• Synonyms: Ethyl 2-aminooxazole-5-carboxylate; 5-(Ethoxycarbonyl)-1,3-oxazol-2-amine; Ethyl 2-amino-1,3-oxazole-5-carboxylate 95%; ethyl 2-amino-1,3-oxazole-5-carboxylate

Database IDs

• CAS Number: 113853-16-0
• MDL Number: MFCD06657433
• PubChem SID: 162076787
• PubChem CID: 5260193

CALCULATED PROPERTIES

• Acid pKa: 13.245279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.050740402
• LogD (pH = 7.4): 0.050746623
• Log P: 0.050747294
• Molar Refractivity: 37.5925 cm^3
• Polarizability: 13.869423 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%