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Molsidomine

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Name

Molsidomine

EINECS 247-207-4
CAS No. 25717-80-0 Density 1.3186 (rough estimate)
PSA 82.09000 LogP -0.43350
Solubility N/A Melting Point 140-141 °C
Formula C9H14N4O4 Boiling Point 385.05°C (rough estimate)
Molecular Weight 242.235 Flash Point N/A
Transport Information N/A Appearance colorless or white crystalline powder
Safety 36 Risk Codes 22
Molecular Structure Molecular Structure of 25717-80-0 (Molsidomine) Hazard Symbols HarmfulXn
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;

Article Data 3

Molsidomine Synthetic route

4-lithiomolsidomine

25717-80-0

molsidomine

Conditions
ConditionsYield
With water100%
541-41-3

chloroformic acid ethyl ester

16142-27-1

Linsidomine hydrochloride

25717-80-0

molsidomine

Conditions
ConditionsYield
With sodium hydrogencarbonate
25717-80-0

molsidomine

4-lithiomolsidomine

Conditions
ConditionsYield
With lithium hexamethyldisilazane In tetrahydrofuran; tetrahydrofuran-d8 Inert atmosphere;100%
25717-80-0

molsidomine

mercury dichloride

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

Conditions
ConditionsYield
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%
960-71-4

triphenylborane

25717-80-0

molsidomine

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

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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%
14243-64-2

(triphenylphosphine)gold(I) chloride

25717-80-0

molsidomine

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

Conditions
ConditionsYield
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%
25717-80-0

molsidomine

110-91-8

morpholine

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

Molsidomine Chemical Properties

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: C9H14N4O4
Molar 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

Molsidomine 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.

Molsidomine 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.

Molsidomine Safety Profile

Hazard Codes: HarmfulXn
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 NOx.

Molsidomine 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.

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