ethyl 3-oxo-3-(1,3-thiazol-2-yl)propanoate

• ChemBase ID: 812867
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: C(=O)(CC(=O)c1sccn1)OCC
• Canonical SMILES: CCOC(=O)CC(=O)c1nccs1
• InChI: InChI=1S/C8H9NO3S/c1-2-12-7(11)5-6(10)8-9-3-4-13-8/h3-4H,2,5H2,1H3
• InChIKey: IYGKPDXKHOZVBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-3-(1,3-thiazol-2-yl)propanoate
• IUPAC Traditional name: ethyl 3-oxo-3-(1,3-thiazol-2-yl)propanoate
• Synonyms: ETHYL 3-OXO-3-THIAZOL-2-YL-PROPIONATE

Database IDs

• CAS Number: 212621-63-1

CALCULATED PROPERTIES

• Acid pKa: 9.028507
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.96203285
• LogD (pH = 7.4): 0.9520753
• Log P: 0.9621615
• Molar Refractivity: 47.0082 cm^3
• Polarizability: 18.27546 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%