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Cas Database |
| Name |
Glycopyrrolate |
EINECS | 209-887-0 |
| CAS No. | 596-51-0 | Density | 1.3222 (rough estimate) |
| PSA | 46.53000 | LogP | -0.58090 |
| Solubility | N/A | Melting Point |
193 - 194.5oC |
| Formula | C19H28BrNO3 | Boiling Point | N/A |
| Molecular Weight | 398.34 | Flash Point | N/A |
| Transport Information | N/A | Appearance | White crystalline powder |
| Safety | 26 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols | Xi |
| Synonyms |
3-Hydroxy-1,1-dimethylpyrrolidiniumbromide a-cyclopentylmandelate (6CI,7CI);Pyrrolidinium, 3-[(cyclopentylhydroxyphenylacetyl)oxy]-1,1-dimethyl-, bromide(9CI);Pyrrolidinium, 3-hydroxy-1,1-dimethyl-, bromide, a-cyclopentylmandelate (8CI);1,1-Dimethyl-3-hydroxypyrrolidinium bromide a-cyclopentylmandelate;AHR-504;Asecryl;Copyrrolate;Gastrodyn;Glycopyrrolate bromide;Glycopyrronium bromide;Nodapton;Robanul;Robinul;Tarodyl;Tarodyn;b-1-Methyl-3-pyrrolidyl-a-cyclopentylmandelatemethobromide; |
Article Data | 7 |
Glycopyrrolate Synthetic route
- 74-83-9
methyl bromide
- 13118-11-1
3-(2-cyclopentyl-2-hydroxy-2-phenylacetyloxy)-1-methylpyrrolidine
- 596-51-0
glycopyrronium bromide
| Conditions | Yield |
|---|---|
| In butanone at 20℃; Cooling with ice; | 22% |
| In acetonitrile at -10 - 20℃; for 12h; | 144 g |
| In chloroform; acetonitrile at 20℃; for 72h; |
- 13220-33-2
1-methyl-3-pyrrolidinol
- 427-49-6
2-cyclopentyl-2-hydroxy-2-phenylacetic acid
- 596-51-0
glycopyrronium bromide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: 1,1'-carbonyldiimidazole / toluene / 0.5 h / 20 °C 1.2: 20 °C 2.1: butanone / 20 °C / Cooling with ice View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: sodium hydroxide / N,N-dimethyl-formamide / 1 h / 60 °C 1.2: 3 h / 110 °C 2.1: sulfuric acid / tetrahydrofuran / 70 °C 3.1: palladium on activated charcoal; hydrogen / methanol / 3 h / 25 °C 4.1: acetonitrile / 12 h / -10 - 20 °C View Scheme |
- 596-51-0
glycopyrronium bromide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sulfuric acid / tetrahydrofuran / 70 °C 2: palladium on activated charcoal; hydrogen / methanol / 3 h / 25 °C 3: acetonitrile / 12 h / -10 - 20 °C View Scheme |
- 25726-04-9
phenylglyoxylyl chloride
- 596-51-0
glycopyrronium bromide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: triethylamine / dichloromethane / 12.25 h / 0 - 25 °C / Inert atmosphere 2.1: magnesium / tetrahydrofuran / 0.5 h / 0 °C 2.2: 0.5 h / 0 °C 3.1: acetonitrile; chloroform / 72 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 25 °C / Inert atmosphere 2.1: magnesium / tetrahydrofuran / 0.5 h / 0 °C 2.2: 0.5 h / 0 °C 3.1: acetonitrile; chloroform / 72 h / 20 °C View Scheme |
- 13220-33-2
1-methyl-3-pyrrolidinol
- 596-51-0
glycopyrronium bromide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 25 °C / Inert atmosphere 2.1: magnesium / tetrahydrofuran / 0.5 h / 0 °C 2.2: 0.5 h / 0 °C 3.1: acetonitrile; chloroform / 72 h / 20 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 25 °C / Inert atmosphere 2.1: magnesium / tetrahydrofuran / 0.5 h / 0 °C 2.2: 0.5 h / 0 °C 3.1: acetonitrile; chloroform / 72 h / 20 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: triethylamine / dichloromethane / 10.33 h / 0 - 20 °C / Inert atmosphere 2.1: magnesium / tetrahydrofuran / 0.5 h / 0 °C 2.2: 0.5 h / 0 °C 3.1: acetonitrile; chloroform / 72 h / 20 °C View Scheme | |
| Multi-step reaction with 3 steps 1.1: triethylamine / dichloromethane / 12.25 h / 0 - 25 °C / Inert atmosphere 2.1: magnesium / tetrahydrofuran / 0.5 h / 0 °C 2.2: 0.5 h / 0 °C 3.1: acetonitrile; chloroform / 72 h / 20 °C View Scheme |
- 596-51-0
glycopyrronium bromide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: triethylamine / dichloromethane / 10.33 h / 0 - 20 °C / Inert atmosphere 2.1: magnesium / tetrahydrofuran / 0.5 h / 0 °C 2.2: 0.5 h / 0 °C 3.1: acetonitrile; chloroform / 72 h / 20 °C View Scheme |
- 596-51-0
glycopyrronium bromide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: magnesium / tetrahydrofuran / 0.5 h / 0 °C 1.2: 0.5 h / 0 °C 2.1: acetonitrile; chloroform / 72 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: dicyclohexyl-carbodiimide; dmap / dichloromethane / 25 °C / Inert atmosphere 2.1: magnesium / tetrahydrofuran / 0.5 h / 0 °C 2.2: 0.5 h / 0 °C 3.1: acetonitrile; chloroform / 72 h / 20 °C View Scheme |
Glycopyrrolate Chemical Properties
Molecular Structure of Glycopyrrolate (CAS NO.596-51-0):
IUPAC Name: (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
Molecular Formula: C19H28BrNO3
Molecular Weight: 398.334520 g/mol
ACD/LogP: 0.38
of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 0.38
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 5.5): 1.15
ACD/BCF (pH 7.4): 1.15
ACD/KOC (pH 5.5): 38.39
ACD/KOC (pH 7.4): 38.39
H bond acceptors: 4
H bond donors: 1
Freely Rotating Bonds: 6
Polar Surface Area: 35.53Å2
EINECS: 209-887-0
Classification Code: Adjuvants, anesthesia; Anticholinergic; Central Nervous System Agents; Cholinergic Agents; Cholinergic Antagonists; Drug / Therapeutic Agent; Muscarinic antagonists; Neurotransmitter Agents; Reproductive Effect
InChI
InChI=1/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1
Smiles
C1([C@@](c2ccccc2)(C(O[C@@H]2C[N+](C)(C)CC2)=O)O)CCCC1.[BrH-]
Glycopyrrolate Toxicity Data With Reference
| 1. | ipr-rat LD50:196 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 17 (1970),361. | ||
| 2. | scu-rat LD50:833 mg/kg | NIIRDN “Drugs in Japan. Ethical Drugs, 6th Edition 1982” Edited by Japan Pharmaceutical Information Center. 6 (1982),349. | ||
| 3. | orl-mus LD50:570 mg/kg | JMPCAS Journal of Medicinal and Pharmaceutical Chemistry. 2 (1960),523. | ||
| 4. | ipr-mus LD50:90 mg/kg | JMPCAS Journal of Medicinal and Pharmaceutical Chemistry. 2 (1960),523. | ||
| 5. | scu-mus LD50:122 mg/kg | YKYUA6 Yakkyoku. Pharmacy. 26 (1975),741. | ||
| 6. | ivn-mus LD50:15 mg/kg | 29ZVAB Handbook of Analytical Toxicology ,Sunshine, I., ed.,Cleveland, OH.: Chemical Rubber Co.,1969,55. | ||
| 7. | orl-rbt LD50:2360 mg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 7 (1973),627. | ||
| 8. | ivn-rbt LD50:29,100 µg/kg | OYYAA2 Oyo Yakuri. Pharmacometrics. 7 (1973),627. |
Glycopyrrolate Safety Profile
Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion and subcutaneous routes. Experimental reproductive effects. When heated to decomposition it emits very toxic fumes of NOx and Br−. See also BROMIDES.
Glycopyrrolate Specification
Glycopyrrolate , with CAS number of 596-51-0, can be called 1,1-dimethyl-3-hydroxypyrrolidiniumbromidealpha-cyclopentylmandelate ; 1-methyl-3-pyrrolidylalpha-phenylcyclopentaneglycolatemethobromide ; ahr504;asecryl;gastrodyn ; glycopyrrolatebromide ; nodapton ; pyrrolidinium,1,1-dimethyl-3-hydroxy-, bromide, alpha-cyclopentylmandelate . Glycopyrrolate (CAS NO.596-51-0) has some side effects as a medicine such as fever, heat stroke in hot environments, dry mouth, difficulty urinating, headaches, diarrhea and constipation. Glycopyrrolate (CAS NO.596-51-0) is a medicine used for treating stomach ulcers, asthma, COPD and hyperhidrosis. It is also used to reduce excessive saliva. In anesthesia, glycopyrrolate injection can be used as a preoperative medication to reduce salivary, tracheobronchial, and pharyngeal secretions, as well as decreasing the acidity of gastric secretion. It is also used to prevent neostigmine's muscarinic effects in combination with neostigmine.
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