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Basic Information

Molecular Structure:
CAS No.:	87-33-2
Name:	Isosorbide dinitrate
Article Data:	14

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

Synthetic route

: 652-67-5
Isosorbide

: 87-33-2
isosorbide dinitrate

Conditions

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.

: 652-67-5
Isosorbide

A: 16106-20-0, 16908-90-0, 16908-91-1, 35993-37-4, 38709-03-4, 114718-64-8, 127001-76-7, 16051-77-7
isosorbide mononitrate

B: 87-33-2
isosorbide dinitrate

Conditions

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

: 652-67-5
Isosorbide

A: 16106-20-0, 16908-90-0, 16908-91-1, 35993-37-4, 38709-03-4, 114718-64-8, 127001-76-7, 16051-77-7
isosorbide mononitrate

B: 16051-77-7
isosorbide-2-mononitrate

C: 87-33-2
isosorbide dinitrate

Conditions

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

...Expand

: 87-33-2
isosorbide dinitrate

A: 16106-20-0, 16908-90-0, 16908-91-1, 35993-37-4, 38709-03-4, 114718-64-8, 127001-76-7, 16051-77-7
isosorbide mononitrate

B: 652-67-5
Isosorbide

Conditions

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

: 16106-20-0, 16908-90-0, 16908-91-1, 35993-37-4, 38709-03-4, 114718-64-8, 127001-76-7, 16051-77-7
isosorbide mononitrate

Conditions

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

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%

: 87-33-2
isosorbide dinitrate

A: 16106-20-0, 16908-90-0, 16908-91-1, 35993-37-4, 38709-03-4, 114718-64-8, 127001-76-7, 16051-77-7
isosorbide mononitrate

B: 16051-77-7
isosorbide-2-mononitrate

C: 652-67-5
Isosorbide

Conditions

Conditions	Yield
With sodium tetrahydroborate; cobalt(II) phthalocyanine In methanol for 0.166667h; Reduction;	A 52% B n/a C n/a

...Expand

: 87-33-2
isosorbide dinitrate

A: 16106-20-0, 16908-90-0, 16908-91-1, 35993-37-4, 38709-03-4, 114718-64-8, 127001-76-7, 16051-77-7
isosorbide mononitrate

B: 16051-77-7
isosorbide-2-mononitrate

Conditions

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
isosorbide 2-O-butanoate

Conditions

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

: isosorbide 2-butyrate-5-mononitrate

Conditions

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

Raw Materials

652-67-5

Downstream Products

652-67-5

16051-77-7

Total:151 Page 1 of 4 1 2 3 4 Next>>

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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.