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CAS No.: | 144809-28-9 |
---|---|
Name: | 5-{4-[2-(5-Ethyl-2-pyridinyl)ethoxyl]benzyldene}-2,4-thiazolidinedione |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C19H18N2O3S |
Molecular Weight: | 354.43 |
Synonyms: | 5-[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]benzylidene]-1,3-thiazolidine-2,4-dione;5-[4-[2-(5-Ethyl-2-pyridyl)ethoxy]benzylidene]thiazolidine-2,4-dione;5-[4-[2-(5-Ethylpyridin-2-yl)ethoxy]benzylidene]thiazolidine-2,4-dione; |
EINECS: | 604-444-1 |
Density: | 1.301 g/cm3 |
Melting Point: | 156-159°C |
Appearance: | white solid |
PSA: | 93.59000 |
LogP: | 3.91820 |
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The systematic name of 2,4-Thiazolidinedione,5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylene]- is (5E)-5-({4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl}methylidene)-1,3-thiazolidine-2,4-dione. With the CAS registry number 144809-28-9, it is also named as 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzylidene]-2,4-Thiazolidinedione. The product's categories are Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. It is white solid which is used as a novel intermediate of Pioglitazone. Additionally, this chemical should be sealed in the container.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 39.42; (6)ACD/BCF (pH 7.4): 45.01; (7)ACD/KOC (pH 5.5): 403.69; (8)ACD/KOC (pH 7.4): 460.89; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 93.59 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 99.68 cm3; (15)Molar Volume: 272.2 cm3; (16)Polarizability: 39.51×10-24 cm3; (17)Surface Tension: 59.3 dyne/cm; (18)Density: 1.301 g/cm3.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C3NC(=O)S\C3=C\c2ccc(OCCc1ccc(CC)cn1)cc2
2. InChI:InChI=1/C19H18N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,11-12H,2,9-10H2,1H3,(H,21,22,23)/b17-11+
3. InChIKey:YNTUJOCADSTMCL-GZTJUZNOBL
4. Std. InChI:InChI=1S/C19H18N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,11-12H,2,9-10H2,1H3,(H,21,22,23)/b17-11+
5. Std. InChIKey:YNTUJOCADSTMCL-GZTJUZNOSA-N