ethyl 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 40996
• Molecular Formular: C10H9NO2S2
• Molecular Mass: 239.31396
• Monoisotopic Mass: 239.00747053
• SMILES: c1(nc(sc1)c1sccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C10H9NO2S2/c1-2-13-10(12)7-6-15-9(11-7)8-4-3-5-14-8/h3-6H,2H2,1H3
• InChIKey: WACGLWUSWZXSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylate
• Synonyms: Ethyl 2-(2-thienyl)-1,3-thiazole-4-carboxylate; 2-(2-Thienyl)thiazole-4-carboxylic acid ethyl ester; Ethyl 2-(2-thienyl)thiazole-4-carboxylate; 2-(2-噻吩基)噻唑-4-羧酸乙酯

Database IDs

• CAS Number: 24043-97-8
• MDL Number: MFCD00107415
• PubChem SID: 162045759
• PubChem CID: 2743947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9800918
• LogD (pH = 7.4): 2.980092
• Log P: 2.980092
• Molar Refractivity: 69.6598 cm^3
• Polarizability: 23.385384 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >95%; 97%