ethyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 298939
• Molecular Formular: C14H15NO2S
• Molecular Mass: 261.3394
• Monoisotopic Mass: 261.08234973
• SMILES: C(C)c1ccc(cc1)c1scc(n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)c1ccc(cc1)CC
• InChI: InChI=1S/C14H15NO2S/c1-3-10-5-7-11(8-6-10)13-15-12(9-18-13)14(16)17-4-2/h5-9H,3-4H2,1-2H3
• InChIKey: VZKQGDPMMDOKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
• Synonyms: 2-(4-Ethylphenyl)thiazole-4-carboxylic acid ethyl ester; Ethyl 2-(4-ethylphenyl)thiazole-4-carboxylate; 2-(4-ETHYL-PHENYL)-THIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER; 2-(3-乙基苯基)噻唑-4-羧酸乙酯

Database IDs

• CAS Number: 885278-69-3
• MDL Number: MFCD06738347
• PubChem SID: 180684470
• PubChem CID: 53407520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.160933
• LogD (pH = 7.4): 4.160934
• Log P: 4.160934
• Molar Refractivity: 82.4121 cm^3
• Polarizability: 28.26371 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• 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%; 98%