CAS No.63675-72-9,Nisoldipine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	63675-72-9
Name:	Nisoldipine
Article Data:	10

Formula:	C₂₀H₂₄N₂O₆
Molecular Weight:	388.42
Synonyms:	3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, methyl 2-methylpropyl ester(9CI);BAY-k 5552;Baymycard;Geomatrix 16E;Nisocor;Nisoldipin;Sular;Syscor;Zadipina;
EINECS:	264-407-7
Density:	1.205 g/cm³
Melting Point:	147-148 °C
Boiling Point:	503.3 °C at 760 mmHg
Flash Point:	258.2 °C
Appearance:	light tan crystals
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36
PSA:	110.45000
LogP:	4.05380

Synthetic route

: 61312-59-2
2-(2-nitrobenzylidene)-acetoacetic acid-i-butyl ester

: 21731-17-9
methyl 3-aminocrotonate

: 63675-72-9
nisoldipine

Conditions

Conditions	Yield
With dmap In cyclohexane at 75 - 85℃; for 26h; Heating / reflux;	52.9%

: 111304-31-5
2'-nitrobenzylideneacetoacetic acid methyl ester

: isobutyl 3-aminocrotonate

: 63675-72-9
nisoldipine

Conditions

Conditions	Yield
In 1,2-dimethoxyethane; toluene at 80 - 105℃; for 15 - 25h;

: 21829-25-4
nifedipine

: 55985-32-5
Nicardipine

: 63675-72-9
nisoldipine

: methyl (S)-3-[(2-methoxy-methylpyrrolidin-1-yl)-imino]-butyrate

: isobutyl 2-(2-nitrobenzylidene)-acetoacetate

: 20485-44-3
2,3-dimethyl-2,3-diaminobutane

: 63675-72-9
nisoldipine

Conditions

Conditions	Yield
With n-butyllithium; ammonium chloride In tetrahydrofuran; methanol; hexane; dichloromethane	1.4 g (30%)

...Expand

: 7779-75-1
isobutyl acetoacetate

: 552-89-6
2-nitro-benzaldehyde

: 63675-72-9
nisoldipine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: alumina / neat (no solvent) / 120 °C / Microwave irradiation; Green chemistry 2: 0.15 h / 90 °C / Microwave irradiation View Scheme

: 61312-59-2
2-(2-nitrobenzylidene)-acetoacetic acid-i-butyl ester

: 14205-39-1
methyl 3-aminocrotonate

: 63675-72-9
nisoldipine

Conditions

Conditions	Yield
at 90℃; for 0.15h; Microwave irradiation;

: 63675-72-9
nisoldipine

: (+/-)-3-Isobutyl-5-methyl-1,4-dihydro-2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylate

Conditions

Conditions	Yield
In acetonitrile Irradiation;	95%
at 25℃; for 720h; Decomposition; Photolysis;
With air In methanol Quantum yield; Further Variations:; Solvents; Reagents; Irradiation;

: 63675-72-9
nisoldipine

: 103026-83-1, 136389-72-5, 136389-74-7
2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic acid methyl 2-methylpropyl ester

Conditions

Conditions	Yield
With lead(IV) acetate In dichloromethane; acetic acid at 20℃; for 1h;	76%
Stage #1: nisoldipine With hydrogenchloride In water Stage #2: In water at 20℃; for 5h;	72.1%
With nitric acid at 100℃; for 1h;	63%

: 63675-72-9
nisoldipine

A: 103026-83-1, 136389-72-5, 136389-74-7
2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic acid methyl 2-methylpropyl ester

B: (+/-)-3-Isobutyl-5-methyl-1,4-dihydro-2,6-dimethyl-4-(2-nitrosophenyl)pyridine-3,5-dicarboxylate

C: 2,2'-Bis(3-isobutyloxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-4-pyridyl)-azobenzene-N,N'-dioxide

Conditions

Conditions	Yield
In ethanol for 144h; Irradiation;

...Expand

: 63675-72-9
nisoldipine

A: (+)-(S)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate

B: (-)-(R)-methyl 2-methylpropyl 1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate

Conditions

Conditions	Yield
With α1-acid glycoprotein HPLC column resolution of racemate;
With Chiralpak IC In hexane; butan-1-ol Reagent/catalyst; Solvent; Resolution of racemate;
With isopropylamine In tetrahydrofuran; methanol; isopropyl alcohol at 35℃; under 103432 Torr; Resolution of racemate; Supercritical conditions;

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Specification

The IUPAC name of Nisoldipine is 3-O-methyl 5-O-(2-methylpropyl)2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate. With the CAS registry number 63675-72-9, it is also named as 1,4-Dihydro-2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic acid methyl 2-methylpropyl ester. The product's categories are Active Pharmaceutical Ingredients; All Inhibitors; Inhibitors; Intermediates & Fine Chemicals; Pharmaceuticals; Calcium Channel. Besides, it is light tan crystals, which should be stored in sealed containers in a cool, dry place away from oxidizing agents. In addition, its molecular formula is C₂₀H₂₄N₂O₆ and molecular weight is 388.42.

The other characteristics of this product can be summarized as: (1)EINECS: 264-407-7; (2)ACD/LogP: 4.38; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 4.38; (5)ACD/LogD (pH 7.4): 4.38; (6)ACD/BCF (pH 5.5): 1244.48; (7)ACD/BCF (pH 7.4): 1246.28; (8)ACD/KOC (pH 5.5): 5712.31; (9)ACD/KOC (pH 7.4): 5720.55; (10)#H bond acceptors: 8; (11)#H bond donors: 1; (12)#Freely Rotating Bonds: 8; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 101.76 cm³; (15)Molar Volume: 322.1 cm³; (16)Surface Tension: 43.5 dyne/cm; (17)Density: 1.205 g/cm³; (18)Flash Point: 258.2 °C; (19)Melting Point: 147-148 °C; (20)Water Solubility: 24.6 mg/L at 25 °C; (21)Enthalpy of Vaporization: 77.25 kJ/mol; (22)Boiling Point: 503.3 °C at 760 mmHg; (23)Vapour Pressure: 2.95E-10 mmHg at 25 °C.

Preparation of Nisoldipine: frist, you can use o-Nitrobenzaldehyde to react with Isobutyl acetoacetate. And then use the resultant to react with Methyl 3-amino-2-butenoate by heating for 20 hours.

Uses of Nisoldipine: this chemical is a calcium channel blocker of the dihydropyridine class that acts as a potent arterial vasodilator and antihypertensive agent. It is also effective in patients with cardiac failure and angina. Similarly, it can be used to produce 2,6-Dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylic acid methyl 2-methylpropyl ester.

This reaction needs 20percent aq. HNO₃ at temperature of 100 °C for 1 hour. The yield is 63 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OCC(C)C)\C1=C(\N/C(=C(/C(=O)OC)C1c2ccccc2[N+]([O-])=O)C)C
(2)InChI: InChI=1/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,18,21H,10H2,1-5H3
(3)InChIKey: VKQFCGNPDRICFG-UHFFFAOYAI

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intravenous	2mg/kg (2mg/kg)		New Drugs Annual: Cardiovascular Drugs. Vol. 1, Pg. 243, 1983.
dog	LD50	oral	400mg/kg (400mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 23, Pg. 682, 1992.
mouse	LD50	intravenous	360ug/kg (0.36mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 3285, 1988.
mouse	LD50	oral	411mg/kg (411mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 3285, 1988.
mouse	LD50	subcutaneous	384mg/kg (384mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 3285, 1988.
rabbit	LD50	intravenous	2500ug/kg (2.5mg/kg)		New Drugs Annual: Cardiovascular Drugs. Vol. 1, Pg. 243, 1983.
rabbit	LD50	oral	> 5gm/kg (5000mg/kg)		New Drugs Annual: Cardiovascular Drugs. Vol. 1, Pg. 243, 1983.
rat	LD50	intravenous	1120ug/kg (1.12mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 3285, 1988.
rat	LD50	oral	1257mg/kg (1257mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 3285, 1988.
rat	LD50	subcutaneous	674mg/kg (674mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Kiso to Rinsho. Clinical Report. Vol. 22, Pg. 3285, 1988.