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

• ChemBase ID: 52770
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: c1(coc(n1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N
• InChI: InChI=1S/C6H8N2O3/c1-2-10-5(9)4-3-11-6(7)8-4/h3H,2H2,1H3,(H2,7,8)
• InChIKey: NBABLVASYFPOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-1,3-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-amino-1,3-oxazole-4-carboxylate
• Synonyms: Ethyl 2-aminooxazole-4-carboxylate; 2-Amino-4-(ethoxycarbonyl)-1,3-oxazole; Ethyl 2-amino-1,3-oxazole-4-carboxylate; 2-aminooxazole-4-carboxylic acid ethyl ester

Database IDs

• CAS Number: 177760-52-0
• MDL Number: MFCD06659907
• PubChem SID: 162057533
• PubChem CID: 319549

CALCULATED PROPERTIES

• Acid pKa: 13.671631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5165952
• LogD (pH = 7.4): 0.51659626
• Log P: 0.3165965
• Molar Refractivity: 37.343 cm^3
• Polarizability: 13.869699 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C; 134 - 136°C
• Partition Coefficient: -0.405
• Hydrophobicity(logP): -0.184

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%