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| CAS No.: | 87-33-2 |
|---|---|
| Name: | Isosorbide dinitrate |
| Molecular Structure: | |
|
|
|
| Formula: | C6H8N2O8 |
| Molecular Weight: | 236.138 |
| Synonyms: | Isdin;1,4:3,6-Dianhydrosorbitol-2,5-dinitrate;Glentonin-retard;Dinitro sorbide;Sorbidi nitrate;Isostenase;Cardio;Isomack;Duranitrat;Disorlon;Isordil Tembids;Sorbide T.D.;Dignionitrat;Dinitroisosorbide;Coronex;Cedocard;Isordil (TN);(2-Nitrooxy-4,8-dioxabicyclo[3.3.0]oct-6-yl) nitrate;SDM No. 40;Dilatrate SR;Isoket retard 40;Sorquat;Glucitol, 1,4:3,6-dianhydro-, dinitrate, D-;Dianhydrosorbitol 2,5-dinitrate;Vascardin;Tinidil;EureCor;TYB 3215;Angidil;Isorbid;Sorate-5;Isordil;Dinitrosorbide;Sorbislo;D-Glucitol,1,4:3,6-dianhydro-,dinitrate;Frandol;Isodinit; |
| EINECS: | 201-740-9 |
| Density: | 1.65 g/cm3 |
| Melting Point: | 700 °C |
| Boiling Point: | 365.9 °C at 760 mmHg |
| Flash Point: | 186.6 °C |
| Solubility: | Soluble in chloroform, acetone, slightly soluble in ethanol, water |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 5-22 |
| Safety: | 36 |
| Transport Information: | UN 2907 |
| PSA: | 128.56000 |
| LogP: | -0.01580 |
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| Conditions | Yield |
|---|---|
| With nitric acid; acetic anhydride In acetic acid at 5 - 10℃; for 2h; | 92% |
| With nitric acid In acetic anhydride; acetic acid at 5 - 10℃; for 2h; Nitration; | 92% |
| With sulfuric acid; nitric acid | |
| With nitric acid; acetic anhydride; acetic acid at 20℃; for 0.0194444h; Flow reactor; | 92 %Chromat. |
| Conditions | Yield |
|---|---|
| Stage #1: Isosorbide With nitric acid; acetic anhydride; acetic acid at 0 - 12℃; for 6h; Stage #2: With sodium hydroxide at -5℃; for 1h; pH=13; Temperature; | A 41.53% B n/a |
| Conditions | Yield |
|---|---|
| With nitric acid; acetic anhydride | |
| With nitric acid; acetic anhydride In 2-methyltetrahydrofuran; acetic acid at -10℃; for 0.0105556h; Temperature; Solvent; Flow reactor; Overall yield = 65.5 %; | A 214.2 g B n/a C n/a |
| With nitric acid; acetic anhydride In 2-methyltetrahydrofuran; acetic acid at -10℃; for 0.0105556h; Temperature; Solvent; Flow reactor; Overall yield = 49.4 %; | A 161.5 g B n/a C n/a |
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen; triethylamine In ethanol; water at 0℃; under 2250.23 Torr; for 12h; Autoclave; | A 81.55% B 16.1% |
- 87-33-2
isosorbide dinitrate
| Conditions | Yield |
|---|---|
| With palladium 10% on activated carbon; hydrogen; diethylamine In ethanol; water at 0℃; under 2250.23 Torr; for 12h; Catalytic behavior; Temperature; Pressure; Reagent/catalyst; Autoclave; | 78.11% |
| With benzyltriethylammonium tetrathiomolybdate In N,N-dimethyl-formamide at 20℃; for 30h; Hydrolysis; | 70% |
| With titanium(IV) dichlorodiisopropylate; Benzyltriethylammonium borohydride In dichloromethane at -78 - 0℃; for 2h; | 57% |
| Multi-step reaction with 4 steps 1: NaBH4; cobalt phthalocyanine / methanol / 0.17 h 2: 62 percent / Subtilisin Carlsberg / tetrahydrofuran / 26 h 4: Na2CO3 / methanol View Scheme |
- 87-33-2
isosorbide dinitrate
- 16051-77-7
isosorbide-2-mononitrate
| Conditions | Yield |
|---|---|
| With Benzyltriethylammonium borohydride; titanium tetrachloride In dichloromethane at -78 - 0℃; for 2h; | 71% |
| With iron(II) sulfate; water In methanol at 20℃; Reflux; | 69.65% |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; cobalt(II) phthalocyanine In methanol for 0.166667h; Reduction; | A 52% B n/a C n/a |
| Conditions | Yield |
|---|---|
| metabolism study in patients with coronary heart desease after dosage of 80 mg p.o.; |
- 87-33-2
isosorbide dinitrate
- 84207-83-0
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| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaBH4; cobalt phthalocyanine / methanol / 0.17 h 2: 62 percent / Subtilisin Carlsberg / tetrahydrofuran / 26 h View Scheme |
- 87-33-2
isosorbide dinitrate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: NaBH4; cobalt phthalocyanine / methanol / 0.17 h 2: 62 percent / Subtilisin Carlsberg / tetrahydrofuran / 26 h View Scheme |
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Consensus Reports
Reported in EPA TSCA Inventory.
Standards and Recommendations
DOT Classification: 4.1; Label: Flammable Solid
Specification
The Cardis with CAS registry number of 87-33-2 is also known as (3R,3aS,6S,6aS)-Hexahydrofuro[3,2-b]furan-3,6-diyl dinitrate. The IUPAC name is [(3S,3aS,6R,6aS)-3-Nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate. It belongs to product categories of Chiral; Nitric Oxide Reagents; Intermediates & Fine Chemicals; Pharmaceuticalsr. Its EINECS registry number is 201-740-9. In addition, the formula is C6H8N2O8 and the molecular weight is 236.14. This chemcial is a white crystalline powder and is obtained from sorbitol solution by cyclization and esterification.
Physical properties about Cardis are: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 2.85; (6)ACD/BCF (pH 7.4): 2.85; (7)ACD/KOC (pH 5.5): 73.73; (8)ACD/KOC (pH 7.4): 73.73; (9)#H bond acceptors: 10; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.537; (12)Molar Refractivity: 44.69 cm3; (13)Molar Volume: 142.9 cm3; (14)Surface Tension: 62.6 dyne/cm; (15)Density: 1.65 g/cm3; (16)Flash Point: 186.6 °C; (17)Enthalpy of Vaporization: 58.82 kJ/mol; (18)Boiling Point: 365.9 °C at 760 mmHg; (19)Vapour Pressure: 3.19E-05 mmHg at 25 °C.
Uses of Cardis: it is a nitrate used pharmacologically as a vasodilator such as in angina pectoris but also for anal fissure. Besides, it is also used as a direct vasodilator to treat congestive heart failure.
When you are using this chemical, please be cautious about it. As a chemical, it is harmful if swallowed. When heated, it may cause an explosion. During using it, wear suitable protective clothing.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1C(C2C(O1)C(CO2)O[N+](=O)[O-])O[N+](=O)[O-]
2. Isomeric SMILES: C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]
3. InChI: InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1
4. InChIKey: MOYKHGMNXAOIAT-JGWLITMVSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LD50 | unreported | 1109mg/kg (1109mg/kg) | French Demande Patent Document. Vol. #2454807, | |
| man | TDLo | oral | 1714ug/kg/3D- (1.714mg/kg) | LUNGS, THORAX, OR RESPIRATION: CYANOSIS BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN | Australian and New Zealand Journal of Medicine. Vol. 27, Pg. 596, 1997. |
| mouse | LD50 | intramuscular | 1080mg/kg (1080mg/kg) | Drugs in Japan Vol. 6, Pg. 72, 1982. | |
| mouse | LD50 | intraperitoneal | 720mg/kg (720mg/kg) | Yakkyoku. Pharmacy. Vol. 24, Pg. 431, 1973. | |
| mouse | LD50 | intravenous | > 40mg/kg (40mg/kg) | BEHAVIORAL: ATAXIA SKIN AND APPENDAGES (SKIN): HAIR: OTHER | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4947, 1985. |
| mouse | LD50 | oral | 1050mg/kg (1050mg/kg) | Drugs in Japan Vol. 6, Pg. 72, 1982. | |
| mouse | LD50 | subcutaneous | 1050mg/kg (1050mg/kg) | Drugs in Japan Vol. 6, Pg. 72, 1982. | |
| rabbit | LD50 | intravenous | > 40mg/kg (40mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4947, 1985. |
| rat | LD50 | intramuscular | > 2gm/kg (2000mg/kg) | Drugs in Japan Vol. 6, Pg. 72, 1982. | |
| rat | LD50 | intraperitoneal | 670mg/kg (670mg/kg) | SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) | Oyo Yakuri. Pharmacometrics. Vol. 35, Pg. 287, 1988. |
| rat | LD50 | intravenous | > 40mg/kg (40mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA | Kiso to Rinsho. Clinical Report. Vol. 19, Pg. 4947, 1985. |
| rat | LD50 | oral | 747mg/kg (747mg/kg) | Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 26, Pg. 309, 1984. | |
| rat | LD50 | skin | > 3gm/kg (3000mg/kg) | Oyo Yakuri. Pharmacometrics. Vol. 35, Pg. 287, 1988. | |
| rat | LD50 | subcutaneous | 1237mg/kg (1237mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Yakuri to Chiryo. Pharmacology and Therapeutics. Vol. 10, Pg. 2109, 1982. |
| women | TDLo | oral | 100ug/kg (0.1mg/kg) | BEHAVIORAL: COMA CARDIAC: PULSE RATE CARDIAC: OTHER CHANGES | Southern Medical Journal. Vol. 84, Pg. 369, 1991. |