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

• ChemBase ID: 40852
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(sc(nc1C)c1cnccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1cccnc1
• InChI: InChI=1S/C12H12N2O2S/c1-3-16-12(15)10-8(2)14-11(17-10)9-5-4-6-13-7-9/h4-7H,3H2,1-2H3
• InChIKey: PNJYSPUXYJWHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylate
• Synonyms: 4-Methyl-2-(3-pyridyl)thiazole-5-carboxylic acid ethyl ester; Ethyl 4-methyl-2-(3-pyridyl)thiazole-5-carboxylate; Ethyl 4-methyl-2-(3-pyridinyl)-1,3-thiazole-5-carboxylate; 4-甲基-2-(3-吡啶基)噻唑-5-羧酸乙酯

Database IDs

• CAS Number: 39091-00-4
• MDL Number: MFCD01567252
• PubChem SID: 162045615
• PubChem CID: 619088

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.05211
• LogD (pH = 7.4): 2.0630887
• Log P: 2.063231
• Molar Refractivity: 75.3606 cm^3
• Polarizability: 25.546062 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 60 °C; 59-60°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%