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| CAS No.: | 25717-80-0 |
|---|---|
| Name: | Molsidomine |
| Molecular Structure: | |
|
|
|
| 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 |
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- 25717-80-0
molsidomine
| Conditions | Yield |
|---|---|
| With water | 100% |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate |
- 25717-80-0
molsidomine
| Conditions | Yield |
|---|---|
| With lithium hexamethyldisilazane In tetrahydrofuran; tetrahydrofuran-d8 Inert atmosphere; | 100% |
- 10544-50-0
sulfur
- 25717-80-0
molsidomine
| 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% |
- 960-71-4
triphenylborane
- 25717-80-0
molsidomine
| 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% |
| 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
| 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
| 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% |
| 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% |
- 25717-80-0
molsidomine
- 110-91-8
morpholine
| Conditions | Yield |
|---|---|
| In methanol for 0.166667h; Product distribution; Kinetics; Irradiation; var. of solvent, also additives; |
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Chemistry
Structure of Molsidomine (CAS NO.25717-80-0):
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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
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: 
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 NOx.
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.