CAS No.39562-70-4,Nitrendipine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	39562-70-4
Name:	Nitrendipine
Article Data:	29

Formula:	C₁₈H₂₀N₂O₆
Molecular Weight:	360.367
Synonyms:	3,5-Pyridinedicarboxylicacid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, ethyl methyl ester (9CI);BAY-e 5009;Bayotensin;Baypress;Bylotensin;Deiten;Nidrel;Nitrendipin;Nitrepin;
EINECS:	254-513-1
Density:	1.247 g/cm³
Melting Point:	158 °C
Boiling Point:	488.9 °C at 760 mmHg
Flash Point:	249.5 °C
Solubility:	methanol: 15 mg/mL
Appearance:	Crystalline solid
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36
PSA:	110.45000
LogP:	3.41770

Synthetic route

: 141-97-9
ethyl acetoacetate

: 99-61-6
3-nitro-benzaldehyde

: 14205-39-1
methyl 3-aminocrotonate

: 39562-70-4
1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine-dicarboxylic acid ethyl methyl ester

Conditions

Conditions	Yield
With sodium tosylate In water for 0.4h; Reagent/catalyst; Time; Hantzsch Dihydropyridine Synthesis; Microwave irradiation; Reflux; Green chemistry;	94%
With C21H38N(1+)Mo11O40PV(4-)3H(1+) In ethanol at 78℃; for 8h; Catalytic behavior; Hantzsch Pyridine Synthesis; Green chemistry;	78%
Hantzsch Dihydropyridine Synthesis; Darkness; Reflux;	59%

...Expand

: Benzyl-{2-[5-methoxycarbonyl-2,6-dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3-carbonyloxy]-ethyl}-dimethyl-ammonium; iodide

: 39562-70-4
1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine-dicarboxylic acid ethyl methyl ester

Conditions

Conditions	Yield
With potassium hydroxide In ethanol at 25℃;	92%

: (S)-1,1-Dibenzyl-3-[(R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3-carbonyloxy]-piperidinium; bromide

: 39562-70-4
1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine-dicarboxylic acid ethyl methyl ester

Conditions

Conditions	Yield
With potassium hydroxide In ethanol at 25℃; for 24h;	92%
Multi-step reaction with 3 steps 1: 67 percent / KOH / tetrahydrofuran / 24 h / 25 °C 2: 93 percent / acetone / Heating 3: 92 percent / KOH / ethanol / 25 °C View Scheme

: 67-56-1
methanol

: C23H27N4O6(1+)*F6P(1-)

: 39562-70-4
1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine-dicarboxylic acid ethyl methyl ester

Conditions

Conditions	Yield
With sodium methylate for 16h; Reflux;	92%

: (S)-1-Benzyl-3-[(R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3-carbonyloxy]-1-methyl-piperidinium; iodide

: 39562-70-4
1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine-dicarboxylic acid ethyl methyl ester

Conditions

Conditions	Yield
With potassium hydroxide In ethanol at 25℃;	91%
Multi-step reaction with 3 steps 1: 32 percent / KOH / tetrahydrofuran / 25 °C 2: 93 percent / acetone / Heating 3: 92 percent / KOH / ethanol / 25 °C View Scheme

: ethyl aminocrotonate

: 119128-13-1
methyl (Z)-2-(3-nitrobenzylidene)-3-oxobutanoate

: 39562-70-4
1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine-dicarboxylic acid ethyl methyl ester

Conditions

Conditions	Yield
In isopropyl alcohol for 10h; Heating / reflux;	89%

: 39562-17-9
methyl 2-(3-nitrophenylmethylene)acetoacetate

: 626-34-6, 7318-00-5, 41867-20-3
ethyl aminocrotonate

: 39562-70-4
1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine-dicarboxylic acid ethyl methyl ester

Conditions

Conditions	Yield
In ethanol for 6h; Reflux;	86%
at 90℃; for 0.15h; Microwave irradiation;

: 21731-17-9
methyl 3-aminocrotonate

: 39562-16-8
ethyl 2-[(3-Nitrophenyl)methylene]-3-oxobutanoate

: 39562-70-4
1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine-dicarboxylic acid ethyl methyl ester

Conditions

Conditions	Yield
Stage #1: methyl 3-aminocrotonate; ethyl 2-[(3-Nitrophenyl)methylene]-3-oxobutanoate In ethanol at 75 - 80℃; for 1h; Stage #2: With acetic anhydride In ethanol at 75 - 80℃; for 1h; Solvent;	86%

: (S)-1-Allyl-1-benzyl-3-[(R)-5-methoxycarbonyl-2,6-dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3-carbonyloxy]-piperidinium; bromide

: 39562-70-4
1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine-dicarboxylic acid ethyl methyl ester

Conditions

Conditions	Yield
With potassium hydroxide In ethanol at 25℃;	85%
Multi-step reaction with 3 steps 1: 26 percent / KOH / tetrahydrofuran / 25 °C 2: 93 percent / acetone / Heating 3: 92 percent / KOH / ethanol / 25 °C View Scheme

: 39562-16-8
ethyl 2-(3-nitrophenylmethylene)-3-oxobutanoate

: 14205-39-1
methyl 3-aminocrotonate

: 39562-70-4
1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridine-dicarboxylic acid ethyl methyl ester

Conditions

Conditions	Yield
Stage #1: ethyl 2-(3-nitrophenylmethylene)-3-oxobutanoate; methyl 3-aminocrotonate In ethanol at 70 - 75℃; for 1h; Stage #2: With hydrogenchloride In ethanol; water at 70 - 75℃;	80%
In ethanol for 8h; Heating;	79%
With acetic acid; N-ethyl-N,N-diisopropylamine In ethanol Reflux;

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Specification

The nitrendipine , with the CAS register number 39562-70-4, has other name as nitrendipine ; 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5 pyridinedicarboxylicacidethy ; baye5009 ; bayotensin ; baypress ; ethylmethyl1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxy ; lmethylester ; nidrel .

The physical properties of this chemcial are as followings: (1)ACD/LogP: 3.50 ; (2)ACD/LogD (pH 5.5): 3.5 ; (3)ACD/LogD (pH 7.4): 3.5 ; (4)ACD/BCF (pH 5.5): 267.27 ; (5)ACD/BCF (pH 7.4): 267.77 ; (6)ACD/KOC (pH 5.5): 1899.24 ; (7)ACD/KOC (pH 7.4): 1902.83 ; (8)#H bond acceptors: 8 ; (9)#H bond donors: 1 ; (10)#Freely Rotating Bonds: 7 ; (11)Polar Surface Area: 101.66 ; (12)Index of Refraction: 1.553 ; (13)Molar Refractivity: 92.53 cm³ ; (14)Molar Volume: 288.7 cm³ ; (15)Polarizability: 36.68× 10^-24 cm³ ; (16)Surface Tension: 45.3 dyne/cm ; (17)Density: 1.247 g/cm³ ; (18)Flash Point: 249.5 °C ; (19)Enthalpy of Vaporization: 75.51 kJ/mol ; (20)Boiling Point: 488.9 °C at 760 mmHg ; (21)Vapour Pressure: 1.04E-09 mmHg at 25°C.

This is a kind of yellow crystalline powder with no odour and no taste. When meets with light, it will to bad and it is soluble in acetone and chloroform but slightly soluble in methyl alcohol or ethanol and insoluble in water. As to its product categories, there are various, including Pharmaceutical;Intermediates & Fine Chemicals;Pharmaceuticals;Calcium channel;Ion Channels.

Being a kind of harmful chemical, it may cause damage to health and it is also harmful if by inhalation, in contact with skin or if swallowed. So while dealing with this chemical, you should be cautious. Wear suitable protective clothing and if you need more safety information, you could go to WGK Germany 1. As for its raw materials, there are including Ethyl acetoacetate, Methyl acetoacetate, 3-Nitrobenzaldehyde, Methyl 3-aminocrotonate.

As for its usage, it is the second generation CCB - calcium-channel blockers, to be as the ideal drugs to cure hypertension, as it has the function of depressurization and vasoconstriction. Besides, it is used for various types of hypertension, such as the primary and secondary light, medium pressure, and it is also be used to coronary heart disease, and congestive heart failure.

Additionally, you could convert the following data information into the molecular structure:
SMILES:O=C(OCC)\C1=C(\N/C(=C(/C(=O)OC)C1c2cccc([N+]([O-])=O)c2)C)C
InChI:InChI=1/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
InChIKey:PVHUJELLJLJGLN-UHFFFAOYAU

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	intravenous	> 2500ug/kg (2.5mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	"Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984Vol. -, Pg. 25, 1984.
dog	LD50	oral	> 100mg/kg (100mg/kg)	GASTROINTESTINAL: NAUSEA OR VOMITING	"Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984Vol. -, Pg. 25, 1984.
mouse	LD50	intraperitoneal	303mg/kg (303mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BLOOD: CHANGES IN SPLEEN	Oyo Yakuri. Pharmacometrics. Vol. 36, Pg. 121, 1988.
mouse	LD50	intravenous	34500ug/kg (34.5mg/kg)		Farmaco, Edizione Scientifica. Vol. 42, Pg. 697, 1987.
mouse	LD50	oral	2540mg/kg (2540mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: REGIDITY LUNGS, THORAX, OR RESPIRATION: CYANOSIS	"Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984Vol. -, Pg. 25, 1984.
mouse	LD50	subcutaneous	7613mg/kg (7613mg/kg)	GASTROINTESTINAL: OTHER CHANGES BLOOD: CHANGES IN SPLEEN SKIN AND APPENDAGES (SKIN): HAIR: OTHER	Oyo Yakuri. Pharmacometrics. Vol. 36, Pg. 121, 1988.
rabbit	LD50	intravenous	2500ug/kg (2.5mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	"Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984Vol. -, Pg. 25, 1984.
rabbit	LD50	oral	2500mg/kg (2500mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS BEHAVIORAL: REGIDITY	"Nitrendipine, Based on Presentations at International Workshop on Nitrendipine, 1st, New York, 1982," Scriabine, A., et al., eds., Baltimore, Urban & Schwarzenberg, 1984Vol. -, Pg. 25, 1984.

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