CAS No.52212-02-9,4,4'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)androstane-2,16-diyl)bis(1,1-dimethyl-piperazinium) dibromide Suppliers

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Basic Information

Molecular Structure:
CAS No.:	52212-02-9
Name:	4,4'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)androstane-2,16-diyl)bis(1,1-dimethyl-piperazinium) dibromide
Article Data:	2

Formula:	C₃₅H₆₂Br₂N₄O₄
Molecular Weight:	762.71
Synonyms:	Pipecuronium bromide (USAN);RGH 1106;Arduan (TN);Piperazinium,4,4'-[(2a,3R,5R,16a,17a)-3,17-bis- (acetyloxy)androstane-2,16-diyl]bis[1,1- dimethyl-,dibromide;Arduan;[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-2,16-bis(4,4-dimethyl-2,3,5,6-tetrahydropyrazin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide;4,4'-[(2β,3α,5α,16β,17β)-3,17-bis(acetoxy)androstane-2,16-diyl]bis[1,1-dimethylpiperazinium] dibromide;RGH-1106;4,4'-((2beta,3alpha,5alpha,16beta,17beta)-3,17-Bis(acetyloxy)androstane-2,16-diyl)bis(1,1-dimethyl-piperazinium) dibromide;
EINECS:	257-740-4
Density:	1.329
Melting Point:	262-264 °C
Appearance:	powder
Hazard Symbols:	Xi
Risk Codes:	R36/37/38
PSA:	59.08000
LogP:	-2.56510

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Specification

The IUPAC name of Pipecurium bromide is [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-2,16-bis(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate dibromide. With the CAS registry number 52212-02-9, it is also named as 4,4'-(3alpha,17beta-Dihydroxy-5alpha-androstan-2beta,16beta-ylene)bis(1,1-dimethylpiperazinium)dibromide, diacetate (ester). The other registry numbers are 67880-85-7 and 84307-15-3. The classification codes are Drug / Therapeutic Agent and Neuromuscular blocking agent. When heated to decomposition it emits very toxic fumes of Br^- and NO_x.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.80; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.8; (4)ACD/LogD (pH 7.4): 0.8; (5)ACD/BCF (pH 5.5): 2.37; (6)ACD/BCF (pH 7.4): 2.37; (7)ACD/KOC (pH 5.5): 64.5; (8)ACD/KOC (pH 7.4): 64.52; (9)#H bond acceptors: 8; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Rotatable Bond Count: 6; (13)Exact Mass: 762.311735; (14)MonoIsotopic Mass: 760.313782; (15)Topological Polar Surface Area: 59.1; (16)Heavy Atom Count: 45; (17)Complexity: 1060; (18)Defined Atom StereoCenter: Count 10.

Uses of Pipecurium bromide: It is a muscle relaxant which acts as a nicotinic acetylcholine receptor antagonist. It also can be used for endotracheal intubation and skeletal muscle relaxation. It's a safe and effective drug.

People can use the following data to convert to the molecule structure.
1. SMILES:[Br-].[Br-].O=C(O[C@H]6[C@@H](N1CC[N+](C)(C)CC1)CC5[C@]6(C)CCC3[C@H]5CCC4CC(OC(=O)C)[C@@H](N2CC[N+](CC2)(C)C)C[C@]34C)C
2. InChI:InChI=1/C35H62N4O4.2BrH/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36;;/h26-33H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t26,27-,28,29,30+,31+,32,33+,34+,35+;;/m1../s1

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
mouse	LD50	intramuscular	55300ng/kg (0.0553mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 346, 1980.
mouse	LD50	intraperitoneal	70600ng/kg (0.0706mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 346, 1980.
mouse	LD50	intravenous	29700ng/kg (0.0297mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 346, 1980.
mouse	LD50	oral	22mg/kg (22mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 346, 1980.
mouse	LD50	subcutaneous	60500ng/kg (0.0605mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 346, 1980.
rabbit	LD50	intravenous	10200ng/kg (0.0102mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 346, 1980.
rat	LD50	intraperitoneal	450ug/kg (0.45mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 346, 1980.
rat	LD50	intravenous	173ug/kg (0.173mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 346, 1980.
rat	LD50	subcutaneous	456ug/kg (0.456mg/kg)	Arzneimittel-Forschung. Drug Research. Vol. 30, Pg. 346, 1980.