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35035-05-3

Basic Information
CAS No.: 35035-05-3
Name: Timepidium bromide
Molecular Structure:
Molecular Structure of 35035-05-3 (Timepidium bromide)
Formula: C17H22 N O S2 . Br
Molecular Weight: 400.404
Synonyms: Piperidinium,3-(di-2-thienylmethylene)-5-methoxy-1,1-dimethyl-, bromide (9CI);1,1-Dimethyl-5-methoxy-3-(dithien-2-ylmethylene)piperidinium bromide; Mepidium;SA 504; SA 50Y; Sesden; Timepidium bromide
Density: g/cm3
Melting Point: 198-200°
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by intramuscular, subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx, SOx, and Br.
PSA: 65.71000
LogP: 1.06940
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Chemistry

Molecule structure of Timepidium bromide (CAS NO.35035-05-3) :

IUPAC Name: 3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium bromide 
Molecular Weight: 400.39668 g/mol
Molecular Formula: C17H22BrNOS2
H-Bond Acceptor: 2
Rotatable Bond Count: 3
Exact Mass: 399.032618
MonoIsotopic Mass: 399.032618
Topological Polar Surface Area: 9.2
Heavy Atom Count: 22
Complexity: 390
Canonical SMILES: C[N+]1(CC(CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C.[Br-]
InChI: InChI=1S/C17H22NOS2.BrH/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16;/h4-9,14H,10-12H2,1-3H3;1H/q+1;/p-1
InChIKey: QTSXMEPZSHLZFF-UHFFFAOYSA-M

Uses

 Timepidium bromide (CAS NO.35035-05-3) is an anticholinergic. The quaternary nitrogen prevents it from crossing the blood brain barrier, so it is peripherally acting with no central side effects.

Toxicity Data With Reference

1.    

orl-rat LD50:1213 mg/kg

    JJPAAZ    Japanese Journal of Pharmacology. 22 (1972),685.
2.    

scu-rat LD50:252 mg/kg

    JJPAAZ    Japanese Journal of Pharmacology. 22 (1972),685.
3.    

ipr-rat LD50:55 mg/kg

    JJPAAZ    Japanese Journal of Pharmacology. 22 (1972),685.
4.    

ivn-rat LD50:7 mg/kg

    OYYAA2    Oyo Yakuri. Pharmacometrics. 23 (1982),461.
5.    

orl-mus LD50:713 mg/kg

    JMCMAR    Journal of Medicinal Chemistry. 15 (1972),914.
6.    

ipr-mus LD50:97 mg/kg

    JMCMAR    Journal of Medicinal Chemistry. 15 (1972),914.
7.    

scu-mus LD50:145 mg/kg

    JJPAAZ    Japanese Journal of Pharmacology. 22 (1972),685.
8.    

ivn-mus LD50:12 mg/kg

    JJPAAZ    Japanese Journal of Pharmacology. 22 (1972),685.
9.    

ims-mus LD50:199 mg/kg

    NIIRDN    “Drugs in Japan. Ethical Drugs, 6th Edition 1982“ Edited by Japan Pharmaceutical Information Center. 6 (1982),351.

Safety Profile

Poison by intramuscular, subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx, SOx, and Br.

Specification

 Timepidium bromide (CAS NO.35035-05-3) is also called 1,1-Dimethyl-5-methoxy-3-(dithien-2-ylmethylene)-piperidinium bromide ; Bromure de timepidium ; Bromure de timepidium [INN-French] ; Bromuro de timepidio ; Bromuro de timepidio [INN-Spanish] ; N-Methyl-5-methoxy-3-piperidylidenedithienylmethane methobromide ; SA 50 Y ; SA 504 ; Timepidii bromidum ; Timepidii bromidum [INN-Latin] ; UNII-8R9E4766V4 ; 3-(Di-2-thienylmethylene)-5-methoxy-1,1-dimethyl-piperidinium bromide; Piperidinium, 3-(di-2-thienylmethylene)-5-methoxy-1,1-dimethyl-, bromide .