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Name
3-Ethyl-5-methyl-4-(2-chlorophenyl)-2-(2,2-diethoxy-ethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
- EINECS
- CAS No. 103094-30-0
- Article Data16
- CAS DataBase
- Density 1.18 g/cm3
- Solubility
- Melting Point
- Formula C24H32ClNO7
- Boiling Point 553.084 °C at 760 mmHg
- Molecular Weight 481.97
- Flash Point 288.295 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 3,5-Pyridinedicarboxylic acid, 4-(2-chlorophenyl)-2-[(2,2-diethoxyethoxy)methyl]-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester;
- PSA 92.32000
- LogP 4.03550
3-Ethyl-5-methyl-4-(2-chlorophenyl)-2-(2,2-diethoxy-ethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate Specification
The 3-Ethyl-5-methyl-4-(2-chlorophenyl)-2-(2,2-diethoxy-ethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate, with the CAS registry number 103094-30-0, is also known as 3,5-Pyridinedicarboxylic acid, 4-(2-chlorophenyl)-2-[(2,2-diethoxyethoxy)methyl]-1,4-dihydro-6-methyl-, 3-ethyl 5-methyl ester. This chemical's molecular formula is C24H32ClNO7 and molecular weight is 481.97. Its systematic name is called 3-ethyl 5-methyl 4-(2-chlorophenyl)-2-[(2,2-diethoxyethoxy)methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
Physical properties of 3-Ethyl-5-methyl-4-(2-chlorophenyl)-2-(2,2-diethoxy-ethoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate: (1)ACD/LogP: 4.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 6; (4)ACD/LogD (pH 7.4): 6; (5)ACD/BCF (pH 5.5): 16371; (6)ACD/BCF (pH 7.4): 16377; (7)ACD/KOC (pH 5.5): 36139; (8)ACD/KOC (pH 7.4): 36152; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 14; (12)Index of Refraction: 1.518; (13)Molar Refractivity: 123.865 cm3; (14)Molar Volume: 408.471 cm3; (15)Surface Tension: 40.28 dyne/cm; (16)Density: 1.18 g/cm3; (17)Flash Point: 288.295 °C; (18)Enthalpy of Vaporization: 83.381 kJ/mol; (19)Boiling Point: 553.084 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccccc1C2C(=C(/N/C(=C2/C(=O)OCC)COCC(OCC)OCC)C)\C(=O)OC
(2)InChI: InChI=1/C24H32ClNO7/c1-6-31-19(32-7-2)14-30-13-18-22(24(28)33-8-3)21(16-11-9-10-12-17(16)25)20(15(4)26-18)23(27)29-5/h9-12,19,21,26H,6-8,13-14H2,1-5H3
(3)InChIKey: KTMYEIQDGDJJPE-UHFFFAOYAJ
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