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| CAS No.: | 4630-95-9 |
|---|---|
| Name: | prifinium bromide |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C22H28BrN |
| Molecular Weight: | 386.375 |
| Synonyms: | 3-(Diphenylmethylene)-1,1-diethyl-2-methylpyrrolidiniumbromide (7CI);Pyrrolidinium, 3-(diphenylmethylene)-1,1-diethyl-2-methyl-,bromide (8CI,9CI);3-(Diphenylmethylene)-1-ethyl-2-methylpyrrolidine ethylbromide;Padrin;Prifinium bromide;Pyrodifenium bromide;Riabal; |
| EINECS: | 225-051-8 |
| Melting Point: | 216-218° |
| Boiling Point: | (Free base, bp0.15 183-185°) |
| PSA: | 0.00000 |
| LogP: | 2.10010 |
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Specification
The Padrin, with the CAS registry number 4630-95-9, is also known as 3-(Diphenylmethylidene)-1,1-diethyl-2-methylpyrrolidinium bromide. It belongs to the product category of API Intermediates. Its EINECS registry number is 225-051-8. This chemical's molecular formula is C22H28BrN and molecular weight is 386.37. What's more, its IUPAC name is called 3-Benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium bromide. It is an antimuscarinic. Poison by ingestion, intraperitoneal, subcutaneous, and intravenous routes. When heated to decomposition it emits very toxic fumes of NOx.
Physical properties about Padrin are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.05; (6)ACD/BCF (pH 7.4): 11.05; (7)ACD/KOC (pH 5.5): 194.23; (8)ACD/KOC (pH 7.4): 194.23; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 0 Å2.
You can still convert the following datas into molecular structure:
(1) SMILES: [Br-].c3cc(\C(=C1\C([N+](CC)(CC)CC1)C)c2ccccc2)ccc3
(2) InChI: InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1
(3) InChIKey: UCGJZJXOPSNTGZ-UHFFFAOYSA-M
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| dog | LD50 | intravenous | 18mg/kg (18mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 706, 1972. |
| dog | LD50 | oral | 327mg/kg (327mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 706, 1972. |
| dog | LD50 | subcutaneous | 88mg/kg (88mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 706, 1972. |
| mouse | LD50 | intraperitoneal | 40mg/kg (40mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 706, 1972. |
| mouse | LD50 | intravenous | 11mg/kg (11mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 706, 1972. |
| mouse | LD50 | oral | 310mg/kg (310mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 706, 1972. |
| mouse | LD50 | subcutaneous | 30mg/kg (30mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 706, 1972. |
| rat | LD50 | intraperitoneal | 46mg/kg (46mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 706, 1972. |
| rat | LD50 | intravenous | 5500ug/kg (5.5mg/kg) | SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)" | Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 461, 1982. |
| rat | LD50 | oral | 1090mg/kg (1090mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 706, 1972. |
| rat | LD50 | subcutaneous | 170mg/kg (170mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Arzneimittel-Forschung. Drug Research. Vol. 22, Pg. 706, 1972. |