ethyl 5-amino-3-(2-hydroxyethoxy)-1,2-oxazole-4-carboxylate

• ChemBase ID: 39704
• Molecular Formular: C8H12N2O5
• Molecular Mass: 216.19128
• Monoisotopic Mass: 216.07462149
• SMILES: c1(c(onc1OCCO)N)C(=O)OCC
• Canonical SMILES: OCCOc1noc(c1C(=O)OCC)N
• InChI: InChI=1S/C8H12N2O5/c1-2-13-8(12)5-6(9)15-10-7(5)14-4-3-11/h11H,2-4,9H2,1H3
• InChIKey: OSFQPGHNHVDYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-3-(2-hydroxyethoxy)-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-3-(2-hydroxyethoxy)-1,2-oxazole-4-carboxylate
• Synonyms: Ethyl 5-amino-3-(2-hydroxyethoxy)-4-isoxazolecarboxylate

Database IDs

• CAS Number: 446276-12-6
• MDL Number: MFCD00172362
• PubChem SID: 161003011
• PubChem CID: 2766722

CALCULATED PROPERTIES

• Acid pKa: 12.664333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3551252
• LogD (pH = 7.4): 0.35512322
• Log P: 0.35512543
• Molar Refractivity: 51.2966 cm^3
• Polarizability: 18.94605 Å^3
• Polar Surface Area: 107.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%