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CAS No.: | 53251-94-8 |
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Name: | Pinaverium bromide |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C26H41BrNO4.Br |
Molecular Weight: | 591.424 |
Synonyms: | Morpholinium,4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]-,bromide (9CI);Dicetel;L-Pinaverium bromide;LAT 1717;Pinaverium bromide; |
EINECS: | 258-450-0 |
Melting Point: | 159-164 °C |
Appearance: | white crystalline powder |
PSA: | 36.92000 |
LogP: | 2.25510 |
1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene
4-{2-[2-(6,6-dimethyl-norpinan-2-yl)-ethoxy]-ethyl}-morpholine
Pinaverium bromide
Conditions | Yield |
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In butanone Solvent; Reflux; | 92.1% |
N-chloroacetylmorpholine
Pinaverium bromide
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: sodium hydride / tetrahydrofuran / 0 - 20 °C 2: sodium tetrahydroborate; boron trifluoride-tetrahydrofuran complex / tetrahydrofuran / 0 °C 3: butanone / Reflux View Scheme |
nopol
Pinaverium bromide
Conditions | Yield |
---|---|
Multi-step reaction with 4 steps 1: palladium on activated charcoal; hydrogen / ethanol / 20 °C 2: sodium hydride / tetrahydrofuran / 0 - 20 °C 3: sodium tetrahydroborate; boron trifluoride-tetrahydrofuran complex / tetrahydrofuran / 0 °C 4: butanone / Reflux View Scheme |
dihydronopol
Pinaverium bromide
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: sodium hydride / tetrahydrofuran / 0 - 20 °C 2: sodium tetrahydroborate; boron trifluoride-tetrahydrofuran complex / tetrahydrofuran / 0 °C 3: butanone / Reflux View Scheme |
Pinaverium bromide, with CAS number of 53251-94-8, can be called 4-(2-Bromo-4,5-dimethoxybenzyl)-4-{2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl}morpholin-4-ium bromide; 4-(6-Bromoveratryl)-4-[2-[2-(6,6-dimethyl-2-norpinyl)ethoxy]ethyl]morpholinium Bromide; 4-[(2-Bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]morpholinium Bromide; morpholinium, 4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-[2-(6,6-dimethylbicyclo[3.1.1]hept-2-yl)ethoxy]ethyl]-, bromide (1:1). It is a white crystalline powder, as an spasmolytic agent with low incidence of anticholinergic effects. Pinaverium bromide is a calcium channel blocker used for the treatment and relief of symptoms associated with irritable bowel syndrome (IBS) and for the treatment of symptoms related to functional disorders of the biliary tract.
Physical properties about Pinaverium bromide are: (1)ACD/LogP: 2.595; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 55.21; (6)ACD/BCF (pH 7.4): 55.21; (7)ACD/KOC (pH 5.5): 614.51; (8)ACD/KOC (pH 7.4): 614.51; (9)#H bond acceptors: 5; (10)#Freely Rotating Bonds: 10;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C26H41BrNO4.BrH/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27;/h15,17,19,21-22H,5-14,16,18H2,1-4H3;1H/q+1;/p-1;
(2)InChIKey=IKGXLCMLVINENI-UHFFFAOYSA-M;
(3)Smiles[N+]1(Cc2cc(c(OC)cc2Br)OC)(CCOCC1)CCOCC[C@@H]1[C@@H]2C([C@@H](C2)CC1)(C)C.[BrH-]
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 37mg/kg (37mg/kg) | European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 9, Pg. 182, 1974. | |
mouse | LD50 | subcutaneous | 504mg/kg (504mg/kg) | Annales Pharmaceutiques Francaises. Vol. 40, Pg. 133, 1982. |