ethyl 4-methyl-2-(thiophen-2-yl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 40998
• Molecular Formular: C11H11NO2S2
• Molecular Mass: 253.34054
• Monoisotopic Mass: 253.0231206
• SMILES: c1(sc(nc1C)c1sccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1cccs1
• InChI: InChI=1S/C11H11NO2S2/c1-3-14-11(13)9-7(2)12-10(16-9)8-5-4-6-15-8/h4-6H,3H2,1-2H3
• InChIKey: NRTAQEAHFFIBFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-(thiophen-2-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-(thiophen-2-yl)-1,3-thiazole-5-carboxylate
• Synonyms: 4-Methyl-2-(2-thienyl)thiazole-5-carboxylic acid ethyl ester; Ethyl 4-methyl-2-(2-thienyl)thiazole-5-carboxylate; Ethyl 4-methyl-2-(2-thienyl)-1,3-thiazole-5-carboxylate; 4-甲基-2-(2-噻吩基)噻唑-5-羧酸乙酯

Database IDs

• CAS Number: 56421-62-6
• MDL Number: MFCD00208019
• PubChem SID: 162045761
• PubChem CID: 2744028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0580506
• LogD (pH = 7.4): 3.0580513
• Log P: 3.0580513
• Molar Refractivity: 74.4074 cm^3
• Polarizability: 25.14028 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°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%