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4-Acetoxynisoldipine

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Name

4-Acetoxynisoldipine

EINECS N/A
CAS No. 106666-00-6 Density 1.246 g/cm3
PSA 136.75000 LogP 3.73950
Solubility N/A Melting Point <38 °C
Formula C22H26N2O8 Boiling Point 565.96 °C at 760 mmHg
Molecular Weight 446.45 Flash Point 296.082 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 106666-00-6 (4-Acetoxynisoldipine) Hazard Symbols N/A
Synonyms

3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, 2-(acetyloxy)-2-methylpropylmethyl ester (9CI);

 

4-Acetoxynisoldipine Specification

The CAS registry number of 3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-,3-[2-(acetyloxy)-2-methylpropyl is 106666-00-6. The systematic name is O5-(2-acetoxy-2-methyl-propyl) O3-methyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate. In addition, the molecular formula is C22H26N2O8 and the molecular weight is 446.45. What's more, it is a kind of low-melting yellow solid and belongs to the classes of Aromatics Compounds; Intermediates & Fine Chemicals; Pharmaceuticals. And it should be stored in a cool and dry place.

Physical properties about 3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-,3-[2-(acetyloxy)-2-methylpropyl are: (1)ACD/LogP: 4.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.361; (4)ACD/LogD (pH 7.4): 4.362; (5)ACD/BCF (pH 5.5): 1214.818; (6)ACD/BCF (pH 7.4): 1216.461; (7)ACD/KOC (pH 5.5): 5614.659; (8)ACD/KOC (pH 7.4): 5622.25; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 136.75 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 112.81 cm3; (15)Molar Volume: 358.342 cm3; (16)Polarizability: 44.721 ×10-24cm3; (17)Surface Tension: 45.684 dyne/cm; (18)Density: 1.246 g/cm3; (19)Flash Point: 296.082 °C; (20)Enthalpy of Vaporization: 84.995 kJ/mol; (21)Boiling Point: 565.96 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)OC(=O)C)c2ccccc2[N+](=O)[O-])C(=O)OC
(2)InChI: InChI=1/C22H26N2O8/c1-12-17(20(26)30-6)19(15-9-7-8-10-16(15)24(28)29)18(13(2)23-12)21(27)31-11-22(4,5)32-14(3)25/h7-10,19,23H,11H2,1-6H3
(3)InChIKey: IVTRFZZAHBRCGQ-UHFFFAOYAG

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