ethyl 1,3-thiazole-2-carboxylate

• ChemBase ID: 287625
• Molecular Formular: C6H7NO2S
• Molecular Mass: 157.19028
• Monoisotopic Mass: 157.01974947
• SMILES: CCOC(=O)c1nccs1
• Canonical SMILES: CCOC(=O)c1nccs1
• InChI: InChI=1S/C6H7NO2S/c1-2-9-6(8)5-7-3-4-10-5/h3-4H,2H2,1H3
• InChIKey: MVMPKHJUPNWMDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-thiazole-2-carboxylate
• IUPAC Traditional name: ethyl 1,3-thiazole-2-carboxylate
• Synonyms: Ethyl thiazole-2-carboxylate

Database IDs

• CAS Number: 14527-42-5
• PubChem SID: 180673156
• PubChem CID: 13032471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1698679
• LogD (pH = 7.4): 1.1698684
• Log P: 1.1698684
• Molar Refractivity: 37.5175 cm^3
• Polarizability: 14.485712 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%