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561-43-3

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Basic Information
CAS No.: 561-43-3
Name: oxypyrronium bromide
Molecular Structure:
Molecular Structure of 561-43-3 (oxypyrronium bromide)
Formula: C21H32 N O3 . Br
Molecular Weight: 426.45
Synonyms: 2-(Hydroxymethyl)-1,1-dimethylpyrrolidiniumbromide, a-phenylcyclohexaneglycolate(6CI,7CI); Pyrrolidinium, 2-(hydroxymethyl)-1,1-dimethyl-, bromide, a-phenylcyclohexaneglycolate(8CI); Pyrrolidinium,2-[[(cyclohexylhydroxyphenylacetyl)oxy]methyl]-1,1-dimethyl-, bromide (9CI);2-(2-Hydroxyethyl)-1,1-dimethylpyrrolidinium bromide a-phenylcyclohexaneglycolate; BM3055; BRL 556; Imetro; Immetropan; LD 3055; Oxypyrronium; Oxypyrronium bromide
Density: g/cm3
Boiling Point: °Cat760mmHg
Flash Point: °C
Safety: Poison by subcutaneous and intravenous routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of Br−and NOx.
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    oxypyrronium bromide

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    oxypyrronium bromide

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Chemistry

Product Name: Oxypyrronium bromide (CAS NO.561-43-3)


Molecular Formula: C21H32BrNO3
Molecular Weight: 426.38768g/mol
Mol File: 561-43-3.mol
Einecs: 209-219-8
H-Bond Donor: 1
H-Bond Acceptor: 4
Structure Descriptors of Oxypyrronium bromide (CAS NO.561-43-3):
  IUPAC Name: (1,1-dimethylpyrrolidin-1-ium-2-yl)methyl2-cyclohexyl-2-hydroxy-2-phenylacetate bromide
  Canonical SMILES: C[N+]1(CCCC1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O)C.[Br-]
  InChI: InChI=1S/C21H32NO3.BrH/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;/h3,5-6,10-11,18-19,24H,4,7-9,12-16H2,1-2H3;1H/q+1;/p-1 
  InChIKey: SXGOKQARVJHRML-UHFFFAOYSA-M

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18mg/kg (18mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 147, Pg. 552, 1964.
mouse LD50 oral 1040mg/kg (1040mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 147, Pg. 552, 1964.
mouse LD50 subcutaneous 303mg/kg (303mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 147, Pg. 552, 1964.
rat LD50 intraperitoneal 125mg/kg (125mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 1, Pg. 168, 1967.
rat LD50 intravenous 27500ug/kg (27.5mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 1, Pg. 168, 1967.
rat LD50 oral 780mg/kg (780mg/kg)   Oyo Yakuri. Pharmacometrics. Vol. 1, Pg. 168, 1967.

Safety Profile

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

Specification

 Oxypyrronium bromide ,its CAS NO. is 561-43-3,the synonyms is 1-Methyl-2-(pyrrolid-2-yl)methyl phenylcyclohexyl glycollate methobromide ; 2-((alpha-Cyclohexylmandeloyloxy)methyl)-1,1-dimethylpyrrolidiniumbromid ; 2-(2-Hydroxymethyl)-1,1-dimethyl)pyrrolidinium bromide alpha-phenylcyclohexaneglycolate ; BM 3055 ; Bromure d'oxypyrronium ; Bromuro de oxipirronio ; EINECS 209-219-8 ; Imetro ; Immetropan ; L.D. 3055 ; UNII-1D79RM7Q04 ; 2-(((Cyclohexylhydroxyphenylacetyl)oxy)methyl)-1,1-dimethylpyrrolidinium, bromide ; 2-(Hydroxymethyl)-1,1-dimethylpyrrolidinium bromide alpha-phenylcyclohexaneglycolate ; Pyrrolidinium, 1,1-dimethyl-2-(hydroxymethyl),bromide, alphaphenylcyclohexaneglycolate .