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Basic Information
CAS No.: 10139-98-7
Name: deptropine methobromide
Molecular Structure:
Molecular Structure of 10139-98-7 (deptropine methobromide)
Formula: C24H30 N O . Br
Molecular Weight: 428.46
Synonyms: 1aH,5aH-Tropanium, 3a-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-8-methyl-,bromide (8CI); 3a-[(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]tropanemethobromide; BS 7020-A; Deptropine methobromide; N-Methyldeptropine bromide
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of Br− and NOx.
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Chemistry

Molecule structure of Deptropine methobromide (CAS NO.10139-98-7):

Molecular Weight: 428.4051 g/mol
Molecular Formula: C24H30BrNO
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Exact Mass: 427.151077
MonoIsotopic Mass: 427.151077
Topological Polar Surface Area: 9.2
Heavy Atom Count: 27 
Complexity: 462 
Canonical SMILES: C[N+]1(C2CCC1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35)C.[Br-]
InChI: InChI=1S/C24H30NO.BrH/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24;/h3-10,19-21,24H,11-16H2,1-2H3;1H/q+1;/p-1
InChIKey: QGWFPTKLAJPIMN-UHFFFAOYSA-M
Classification Code of Deptropine methobromide (CAS NO.10139-98-7): Drug / Therapeutic Agent

Toxicity Data With Reference

1.    

orl-rat LD50:800 mg/kg

     AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 192 (1971),105.
2.    

ipr-rat LD50:7600 µg/kg

     AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 192 (1971),105.
3.    

ivn-rat LD50:1200 µg/kg

     AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 102 (1971),105.
4.    

orl-mus LD50:680 mg/kg

     AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 192 (1971),105.
5.    

ivn-mus LD50:1150 µg/kg

     AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 192 (1971),105.
6.    

orl-dog LD50:71 mg/kg

     AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 192 (1971),105.
7.    

orl-rbt LD50:391 mg/kg

     AIPTAK    Archives Internationales de Pharmacodynamie et de Therapie. 192 (1971),105.

Safety Profile

Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of Br− and NOx.

Specification

 Deptropine methobromide (CAS NO.10139-98-7) is also named as 3-alpha-((10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)-8-methyltropanium bromide ; BS 7020a ; 1-alpha-H,5-alpha-H-Tropanium, 3-alpha-((10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)-8-methyl-, bromide ; endo-3-((10,11-Dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)oxy)-8,8-dimethyl-8-azoniabicyclo(3.2.1)octane, bromide .