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

• ChemBase ID: 298655
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: Cc1nc(sc1C(=O)OCC)c1nccnc1
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1cnccn1
• InChI: InChI=1S/C11H11N3O2S/c1-3-16-11(15)9-7(2)14-10(17-9)8-6-12-4-5-13-8/h4-6H,3H2,1-2H3
• InChIKey: MFKNHUMBYRXHLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylate
• Synonyms: Ethyl 4-methyl-2-(2-pyrazinyl)thiazole-5-carboxylate; 4-Methyl-2-(2-pyrazinyl)thiazole-5-carboxylic acid ethyl ester; 4-甲基-2-(2-吡嗪基)噻唑-5-羧酸乙酯

Database IDs

• MDL Number: MFCD00111658
• PubChem SID: 180684186
• PubChem CID: 2740342

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2314082
• LogD (pH = 7.4): 1.2314088
• Log P: 1.2314088
• Molar Refractivity: 72.8317 cm^3
• Polarizability: 24.697508 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%