Basic information
- Name:
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide (1:1), (1a,2b,4b,5a,7b)-
- Superlist Name:
- Scopolamine butylbromide
- CAS No.:
149-64-4
- Molecular Structure:
![Molecular Structure of 149-64-4 (3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide (1:1), (1a,2b,4b,5a,7b)-)](http://www.lookchem.com/300w/2010/0619/149-64-4.jpg)
- Formula:
- C21H30NO4.Br
- Synonyms:
- 1aH,5aH-Tropanium, 8-butyl-6b,7b-epoxy-3a-hydroxy-,bromide, (-)-tropate (8CI);3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide, (1a,2b,4b,5a,7b)- (9CI);N-Butylscopolammonium bromide (6CI,7CI);(-)-Scopolaminebutylbromide;N-Butylhyoscinium bromide;N-Butylscopolaminium bromide;
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Specification
The Scopolamine-n-butyl bromide with CAS registry number of 149-64-4 is also known as 3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane,9-butyl-7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9-methyl-, bromide, (1a,2b,4b,5a,7b)- (9Cl). The systematic name is 1-alpha-H,5-alpha-H-Tropanium, 8-butyl-6-beta,7-beta-epoxy-3-alpha-hydroxy-, bromide, (-)-tropate. It belongs to product categories of Miscellaneous; Chiral Reagents; Intermediates & Fine Chemicals; Pharmaceuticals; Acetylcholine Receptor. Its EINECS registry number is 205-744-1. In addition, the formula is C21H30NO4.Br and the molecular weight is 440.37. This chemical is a white crystalline solid and should be stored in sealed containers in cool, dry place. Besides, this chemical is a extracted from dried flowers of datura metm L and used as pharmaceutical raw material. It will be harmful if swallowed.
Physical properties about Scopolamine-n-butyl bromide are: (1)#H bond acceptors: 5; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 9; (4)Polar Surface Area: 59.06Å2; (5)Rotatable Bond Count: 8; (6)Exact Mass: 439.135821; (7)MonoIsotopic Mass: 439.135821; (8)Topological Polar Surface Area: 59.1; (9)Heavy Atom Count: 27; (10)Complexity: 500; (11)Defined Atom StereoCenter Count: 3; (12)Undefined Atom StereoCenter Count: 2; (13)Covalently-Bonded Unit Count: 2.
You can still convert the following datas into molecular structure:
1. SMILES: [Br-].OC[C@H](c1ccccc1)C(=O)O[C@@H]2C[C@@H]3[C@H]4O[C@H]4[C@H](C2)[N+]3(C)CCCC
2. InChI: InChI=1/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1
3. InChIKey: HOZOZZFCZRXYEK-INRBTMLCBV
4. Std. InChI: InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1
5. Std. InChIKey: HOZOZZFCZRXYEK-GSWUYBTGSA-M
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | subcutaneous | 155mg/kg (155mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 137, Pg. 375, 1962. Link to PubMed | |
| mammal (species unspecified) | LD50 | intraperitoneal | 65mg/kg (65mg/kg) | Farmaco, Edizione Scientifica. Vol. 39, Pg. 3, 1984. Link to PubMed | |
| mammal (species unspecified) | LD50 | oral | 750mg/kg (750mg/kg) | Farmaco, Edizione Scientifica. Vol. 39, Pg. 3, 1984. Link to PubMed | |
| mammal (species unspecified) | LD50 | subcutaneous | 155mg/kg (155mg/kg) | Farmaco, Edizione Scientifica. Vol. 39, Pg. 3, 1984. Link to PubMed | |
| mouse | LD50 | intraperitoneal | 65mg/kg (65mg/kg) | United States Patent Document. Vol. #4558054, | |
| mouse | LD50 | intravenous | 10300ug/kg (10.3mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Oyo Yakuri. Pharmacometrics. Vol. 5, Pg. 581, 1971. |
| mouse | LD50 | oral | 1170mg/kg (1170mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Therapie. Vol. 14, Pg. 1096, 1959. Link to PubMed |
| mouse | LD50 | subcutaneous | 243mg/kg (243mg/kg) | Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 18, Pg. 217, 1983. | |
| rat | LD50 | intraduodenal | 180mg/kg (180mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 180, Pg. 155, 1969. | |
| rat | LD50 | intravenous | 24mg/kg (24mg/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 | 1040mg/kg (1040mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 180, Pg. 155, 1969. | |
| rat | LD50 | subcutaneous | 450mg/kg (450mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 4, Pg. 341, 1954. |
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