CAS No.25717-80-0,Molsidomine Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	25717-80-0
Name:	Molsidomine
Article Data:	3

Formula:	C₉H₁₄N₄O₄
Molecular Weight:	242.235
Synonyms:	Sydnoneimine, N-(ethoxycarbonyl)-3-(4-morpholinyl)-;Sydnone imine, N-carboxy-3-morpholino-,ethyl ester (8CI);CAS 276;Corraton;Coruno;Corvasal;Corvaton;Molsidolat;1,2,3-Oxadiazolium,5-[(ethoxycarbonyl)amino]-3-(4-morpholinyl)-, inner salt;Morial;Morsydomine;Motazomin;N-(Ethoxycarbonyl)-3-morpholinosydnone imine;N-Ethoxycarbonyl-3-morpholinosydnonimine;SIN 10;SIN 10 (pharmaceutical);Sydnopharm;
EINECS:	247-207-4
Density:	1.3186 (rough estimate)
Melting Point:	140-141 °C
Boiling Point:	385.05°C (rough estimate)
Appearance:	colorless or white crystalline powder
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	36
PSA:	82.09000
LogP:	-0.43350

Synthetic route

: 4-lithiomolsidomine

: 25717-80-0
molsidomine

Conditions

Conditions	Yield
With water	100%

: 541-41-3
chloroformic acid ethyl ester

: 16142-27-1
Linsidomine hydrochloride

: 25717-80-0
molsidomine

Conditions

Conditions	Yield
With sodium hydrogencarbonate

: 25717-80-0
molsidomine

: 4-lithiomolsidomine

Conditions

Conditions	Yield
With lithium hexamethyldisilazane In tetrahydrofuran; tetrahydrofuran-d8 Inert atmosphere;	100%

: 10544-50-0
sulfur

: 25717-80-0
molsidomine

: mercury dichloride

: bis((6-ethoxycarbonyl-3-morpholinyl-sydnone imine-4-yl)thio)mercury(II)

Conditions

Conditions	Yield
Stage #1: molsidomine With lithium hexamethyldisilazane In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Stage #2: sulfur In tetrahydrofuran at 0℃; Inert atmosphere; Stage #3: mercury dichloride In tetrahydrofuran at 0 - 20℃; Inert atmosphere;	88%

...Expand

: 960-71-4
triphenylborane

: 25717-80-0
molsidomine

: (5-ethylcarbamate-3-morpholinyl-1,2,3-oxadiazolium-4-yl)triphenylborate

Conditions

Conditions	Yield
Stage #1: molsidomine With lithium hexamethyldisilazane In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Stage #2: triphenylborane In tetrahydrofuran at -10 - 20℃; for 4h; Inert atmosphere;	87%

: 25717-80-0
molsidomine

: 74-88-4
methyl iodide

: 6-ethoxycarbonyl-4-methylthio-3-morpholinyl sydnone imine

Conditions

Conditions	Yield
Stage #1: molsidomine With lithium hexamethyldisilazane In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Stage #2: With sulfur In tetrahydrofuran at 0℃; for 1h; Inert atmosphere; Stage #3: methyl iodide In tetrahydrofuran at 0 - 20℃; for 2.5h; Inert atmosphere;	85%

: 25717-80-0
molsidomine

: mercury dichloride

: bis(6-ethoxycarbonyl-3-morpholinyl-sydnone imine-4-yl)mercury(II)

Conditions

Conditions	Yield
Stage #1: molsidomine With lithium hexamethyldisilazane In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Stage #2: mercury dichloride In tetrahydrofuran at 0 - 20℃; for 3.5h; Inert atmosphere;	78%

: 25717-80-0
molsidomine

: ethyl-N-(1-morpholinyl-1-thioxo-ethan-2-one)carbamate

Conditions

Conditions	Yield
Stage #1: molsidomine With lithium hexamethyldisilazane In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Stage #2: With sulfur In tetrahydrofuran at 0℃; for 2.5h; Inert atmosphere; Stage #3: With water In tetrahydrofuran Inert atmosphere;	63%

: 10544-50-0
sulfur

: 14243-64-2
(triphenylphosphine)gold(I) chloride

: 25717-80-0
molsidomine

: ((6-ethoxycarbonyl-3-morpholinyl-sydnone imine-4-yl)thio)(triphenylphosphine)gold(I)

Conditions

Conditions	Yield
Stage #1: molsidomine With lithium hexamethyldisilazane In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Stage #2: sulfur In tetrahydrofuran at 0℃; Inert atmosphere; Stage #3: (triphenylphosphine)gold(I) chloride In tetrahydrofuran at 0 - 20℃; for 3.5h; Inert atmosphere;	36%

...Expand

: 25717-80-0
molsidomine

: 110-91-8
morpholine

Conditions

Conditions	Yield
In methanol for 0.166667h; Product distribution; Kinetics; Irradiation; var. of solvent, also additives;

Raw Materials

16142-27-1

541-41-3

Downstream Products

110-91-8

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Chemistry

Structure of Molsidomine (CAS NO.25717-80-0):

IUPAC Name: (1E)-1-Ethoxy-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)methanimidate
Molecular Formula: C₉H₁₄N₄O₄Molar mass: 242.2319 g/mol
Melting Point: 140-141 °C
Storage Temp.: 2-8 °C
XLogP3-AA: 2.2
H-Bond Acceptor: 7
Rotatable Bond Count: 4
Exact Mass: 242.101505
MonoIsotopic Mass: 242.101505
Topological Polar Surface Area: 87
Heavy Atom Count: 17
Canonical SMILES: CCOC(=NC1=C[N+](=NO1)N2CCOCC2)[O-]
Isomeric SMILES: CCO/C(=N/C1=C[N+](=NO1)N2CCOCC2)/[O-]
InChI: InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3
InChIKey: XLFWDASMENKTKL-UHFFFAOYSA-N
EINECS: 247-207-4
Product Categories: Nitric Oxide

Uses

Molsidomine (CAS NO.25717-80-0) is an orally active, long acting vasodilating drug. It is metabolized in the liver to the active metabolite SIN-1. Molsidomine is applicable in the treatment of angina pectoris, myocardial infarction (acute phase excluded), chronic conditions such as coronary insufficiency.

Toxicity Data With Reference

1.	orl-rat LD50:1050 mg/kg	NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),858.
2.	ipr-rat LD50:1250 mg/kg	MEIEDD Merck Index. 10 (1983),892.
3.	scu-rat LD50:1360 mg/kg	MEIEDD Merck Index. 10 (1983),892.
4.	ivn-rat LD50:800 mg/kg	MEIEDD Merck Index. 10 (1983),892.
5.	orl-mus LD50:830 mg/kg	NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),858.

Safety Profile

Hazard Codes: Harmful Xn
Risk Statements: 22
R22:Harmful if swallowed.
Safety Statements: 36
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: WU7677400
Moderately toxic by ingestion, intravenous, intraperitoneal, and subcutaneous routes. When heated to decomposition it emits toxic fumes of NO_x.

Specification

Molsidomine (CAS NO.25717-80-0) also can be called BRN 3999414 ; Corvaton ; Covarsal ; Molsidolat ; Molsidomina ; Molsidomina [INN-Spanish] ; Molsidominum ; Molsidominum [INN-Latin] ; Morial ; Morsydomine ; Motazomin ; N-(Ethoxycarbonyl)-3-(4-morpholinyl)sydnone imine ; N-Carboxy-3-morpholinosydnone imine ethyl ester ; N-Carboxy-3-morpholinosydnonimine ethyl ester ; N-Ethoxycarbonyl-3-morpholinosydnonimine ; SIN-10 ; UNII-D46583G77X . Molsidomine (CAS NO.25717-80-0) is colorless or white crystalline powder. It is easily soluble in chloroform, soluble in dilute hydrochloric acid, ethanol, ethyl acetate, insoluble in water, benzene, acetone and extremely difficult soluble in ether.