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3,5-Pyridinedicarboxylicacid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, 3-methyl5-(1-methylethyl) ester (75695-93-1)

Identification
Name:3,5-Pyridinedicarboxylicacid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, 3-methyl5-(1-methylethyl) ester
Synonyms:3,5-Pyridinedicarboxylicacid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl1-methylethyl ester (9CI);3,5-Pyridinedicarboxylic acid,4-(4-benzofurazanyl)-1,4-dihydro-2,6-dimethyl-, methyl 1-methylethyl ester;Clivoten;DynaCirc;DynaCire;DynaCire CR;Dynacrine;Esradin;Isradipin;Isradipine;Isrodipine;Lomir;PN 200;PN 200-110;Prescal;Rebriden;
CAS:75695-93-1
Molecular Formula: C19H21N3O5
Molecular Weight: 371.39
InChI: InChI=1/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3
Molecular Structure: (C19H21N3O5) 3,5-Pyridinedicarboxylicacid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, methyl1-methyl...
Properties
Melting Point: 166-1680C
Density:1.249 g/cm3
Water Solubility:DMSO: ~26 mg/mL
Solubility:DMSO: ~26 mg/mL
Appearance:yellow solid
Specification:

The 3,5-Pyridinedicarboxylicacid, 4-(2,1,3-benzoxadiazol-4-yl)-1,4-dihydro-2,6-dimethyl-, 3-methyl5-(1-methylethyl) ester, with its CAS registry number 75695-93-1, has the IUPAC name of 3-O-methyl 5-O-propan-2-yl4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate. For being a kind of yellow solid, its product categories are including Intermediates & Fine Chemicals; Pharmaceuticals; Calcium channel; Ion Channels. As to its usage, it is usually applied as the CCB, with the function of depressurization, and being antianginal and antiarterial hardness. When comes to its production method, this chemical could be produced from the condensation of benzofuzazan-4-methanal, methyl 3-aminobutenoate and isopropyl acetylacetate.

The physical properties of this chemical are as below: (1)ACD/LogP: 3.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.59; (4)ACD/LogD (pH 7.4): 3.59; (5)ACD/BCF (pH 5.5): 312.59; (6)ACD/BCF (pH 7.4): 312.95; (7)ACD/KOC (pH 5.5): 2125.07; (8)ACD/KOC (pH 7.4): 2127.46; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 94.76; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 96.9 cm3; (15)Molar Volume: 297.1 cm3; (16)Polarizability: 38.41×10-24 cm3; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 257.4 °C; (20)Enthalpy of Vaporization: 77.09 kJ/mol; (21)Boiling Point: 501.9 °C at 760 mmHg; (22)Vapour Pressure: 3.32E-10 mmHg at 25°C; (23)Exact Mass: 371.148121; (24)MonoIsotopic Mass: 371.148121; (25)Topological Polar Surface Area: 104; (26)Heavy Atom Count: 27; (27)Complexity: 685.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC
(2)InChI: InChI=1S/C19H21N3O5/c1-9(2)26-19(24)15-11(4)20-10(3)14(18(23)25-5)16(15)12-7-6-8-13-17(12)22-27-21-13/h6-9,16,20H,1-5H3
(3)InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N 

Biological Activity: Potent and selective L-type voltage-gated Ca 2+ channel blocker. EC 50 and pA 2 values are 1.4 nM and 10.3 for relaxation of depolarization- and Ca 2+ -induced contractions of rabbit aorta respectively; EC 25 = 0.45 nM for reduction in rate of spontaneously beating guinea pig right atria. Long-acting antihypertensive agent in vivo , exerting primary effects on vascular tissue with secondary negative chronotropic action.
Storage Temperature: 2-8°C
Color: yellow
Usage:Dihydropyridine calcium channel blocker. Antihypertensive; antianginal
Safety Data
 

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