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50700-72-6

Basic Information
CAS No.: 50700-72-6
Name: Vecuronium bromide
Molecular Structure:
Molecular Structure of 50700-72-6 (Vecuronium bromide)
Formula: C34H57BrN2O4
Molecular Weight: 637.84
Synonyms: [(3S,5S,8R,9S,10S,13S,14S)-17-acetyloxy-10,13-dimethyl-16-(1-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide;[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate bromide;Piperidinium,1-[(2a,3R,5R,16a,17a)-3,17-bis- (acetyloxy)-2-(1-piperidinyl)androstan-16- yl]-1-methyl-,bromide;Vecuronium bromide (JAN/USAN);Vecoronium Bromide;Org-NC 45;Norcuron;Norcuron (TN);Vecuronium;16β-PIPECOLINIO-2β-PIPERIDINO-5α-ANDROSTAN-3α,17β-DIOL BROMIDE DIACETATE;ORG NC 45;VercuroniumBromide;Vecuronium Bromide CAS 50700-72-6;VECURONIUM BROMIDE,99%;Vecuromium bromide;Vencuronium;? Vecuronium bromide;
EINECS: 256-723-9
Density: ==
Melting Point: 227-229 °C
Boiling Point:
Flash Point:
Solubility:
Appearance: white powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-37/39
Transport Information:
PSA: 55.84000
LogP: 2.86660
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    Overview Quick Details CAS No.: 50700-72-6 Other Names: Norcuron MF: 50700-72-6

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Chemistry

The molecular structure of Vecuronium bromide (CAS NO.50700-72-6):

IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-Acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide 
Molecular Weight: 637.73138 g/mol
Molecular Formula: C34H57BrN2O4 
Melting Point: 227-229 °C
H-Bond Acceptor: 6
Rotatable Bond Count: 6
Exact Mass: 636.350171
MonoIsotopic Mass: 636.350171
Topological Polar Surface Area: 55.8
Heavy Atom Count: 41
Canonical SMILES: CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5OC(=O)C)[N+]6(CCCCC6))C.[Br-]
Isomeric SMILES: CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CCC@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-]
InChI: InChI=1S/C34H57N2O4.BrH/c1-23(37)39-31-20-25-12-13-26-27(34(25,4)22-29(31)35-16-8-6-9-17-35)14-15-33(3)28(26)21-30(32(33)40-24(2)38)36(5)18-10-7-11-19-36;/h25-32H,6-22H2,1-5H3;1H/q+1;/p-1/t25-,26+,27-,28-,29-,30-,31-,32-,33-,34-;/m0./s1
InChIKey: VEPSYABRBFXYIB-PWXDFCLTSA-M
EINECS: 256-723-9
Product Categories: Pharmaceutical material and intermeidates; Organics; Neuromuscular blocking agent; Steroids; Acetylcholine receptor

Uses

 Vecuronium bromide (CAS NO.50700-72-6) is a muscle relaxant in the category of non-depolarizing blocking agents. It operates by competing for the cholinergic receptors at the motor end plate thereby exerting its muscle relaxing properties which are used adjunctively to general anesthesia.

Toxicity Data With Reference

1.    

orl-rat LD50:455 mg/kg

    KSRNAM    Kiso to Rinsho. Clinical Report. 20 (1986),807.
2.    

ipr-rat LD50:2630 µg/kg

    KSRNAM    Kiso to Rinsho. Clinical Report. 20 (1986),807.
3.    

scu-rat LD50:1730 µg/kg

    KSRNAM    Kiso to Rinsho. Clinical Report. 20 (1986),807.
4.    

ivn-rat LD50:200 µg/kg

    KSRNAM    Kiso to Rinsho. Clinical Report. 20 (1986),807.
5.    

orl-mus LD50:41 mg/kg

    KSRNAM    Kiso to Rinsho. Clinical Report. 20 (1986),807.
6.    

ipr-mus LD50:144 µg/kg

    KSRNAM    Kiso to Rinsho. Clinical Report. 20 (1986),807.
7.    

scu-mus LD50:148 µg/kg

    KSRNAM    Kiso to Rinsho. Clinical Report. 20 (1986),807.
8.    

ivn-mus LD50:51 µg/kg

    KSRNAM    Kiso to Rinsho. Clinical Report. 20 (1986),807.

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S37/39:Wear suitable gloves and eye/face protection.
Poison by ingestion, subcutaneous, intravenous and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx and Br.

Specification

 Vecuronium bromide (CAS NO.50700-72-6) is also named as 1-(3alpha,17beta-Dihydroxy-2beta-piperidino-5alpha-androstan-16beta,5alpha-yl)-1-methylpiperidinium bromide, diacetate ; 5alpha-Androstan-3alpha,17beta-diol, 16beta-pipecolinio-2beta-piperidino-,bromide,diacetate ; Bromure de vecuronium ; Bromure de vecuronium [INN-French] ; Bromuro de vecuronio ; Bromuro de vecuronio [INN-Spanish] ; NC-45 ; Norcuron ; ORG NC 45 ; Piperidinium, 1-((2beta,3alpha,5alpha,16beta,17beta)-3,17-bis(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-, bromide ; UNII-7E4PHP5N1D ; Vecuronii bromidum ; Vecuronii bromidum [INN-Latin] ; Vecuronium . 

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