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Octylonium bromide structure, CAS 26095-59-0

Octylonium bromide

CAS Number26095-59-0

SynonymsDoralin; Spasmoctyl 40; Ethanaminium (N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]; diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium,bromide; N,N-Diethyl-N-methyl-2-[(4-{[2-(octyloxy)benzoyl]amino}benzoyl)oxy]ethanaminium bromide; EINECS 247-457-4; MFCD00211142; Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide (1:1); Otilonium bromide; Otilonium (bromide)

Molecular FormulaC29H43BrN2O4

Molecular Weight563.57

Purity≥98 (HPLC)%

Density

Boiling Point

Melting Point130-133ºC

Flash Point

Appearancepowder

EINECS

MSDSChineseEnglish

Symbol

Signal Word

Cat. No.: 2A-9011743 Purity: ≥98 (HPLC)%
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Quality Control of [ 26095-59-0 ] Purity: ≥98 (HPLC)% SDS Specification MoL

COA NMR CNMR HPLC LC-MS
Chemical & Physical Properties
CAS Number26095-59-0
Catalog No.2A-9011743
Chinese Name奥替溴铵
SynonymsDoralin; Spasmoctyl 40; Ethanaminium (N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]; diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium,bromide; N,N-Diethyl-N-methyl-2-[(4-{[2-(octyloxy)benzoyl]amino}benzoyl)oxy]ethanaminium bromide; EINECS 247-457-4; MFCD00211142; Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide (1:1); Otilonium bromide; Otilonium (bromide)
Molecular FormulaC29H43BrN2O4
Molecular Weight563.57
Purity≥98 (HPLC)
Melting Point130-133ºC
Appearancepowder
Storage Condition-20?C Freezer
ApplicationOtilonium bromide has antimuscarinic activity and is used as an antispasmodic agent.
HTC2923900090
PubChem ID329825892
MDL NumberMFCD00211142
SMILESO=C(NC1=CC=C(C(OCC[N+](CC)(CC)C)=O)C=C1)C2=CC=CC=C2OCCCCCCCC.[Br-]
InChI1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H
InChI KeyVWZPIJGXYWHBOW-UHFFFAOYSA-N
NACRES CodeNA.77
UNSPSC12352200
MSDSmsds/11743_1_26095_59_0.pdf
Use ofProperties Name Octylonium Bromide Synonym More Synonyms Otilonium Bromide Biological Activity Related Catalog Signaling Pathways >> GPCR/G Protein >> mAChR Signaling Pathways >> Neuronal Signaling >> mAChR Research Areas >> Neurological Disease References [1]. Battaglia, G., et al., Otilonium bromide in irritable bowel syndrome: a double-blind, placebo-controlled, 15-week study. Aliment Pharmacol Ther, 1998. 12(10): p. 1003-10. [2]. Clave, P., et al., Randomised clinical trial: otilonium bromide improves frequency of abdominal pain, severity of distention and time to relapse in patients with irritable bowel syndrome. Aliment Pharmacol Ther, 2011. 34(4): p. 432-42. [3]. Lindqvist, S., et al., The colon-selective spasmolytic otilonium bromide inhibits muscarinic M(3) receptor-coupled calcium signals in isolated human colonic crypts. Br J Pharmacol, 2002. 137(7): p. 1134-42. [4]. Gandia, L., et al., Otilonium: a potent blocker of neuronal nicotinic ACh receptors in bovine chromaffin cells. Br J Pharmacol, 1996. 117(3): p. 463-470. Chemical & Physical Properties Molecular Formula C29H43BrN2O4 Exact Mass 562.240601 PSA 64.63000 LogP 3.39840 InChIKey VWZPIJGXYWHBOW-UHFFFAOYSA-N Storage condition -20?C Freezer Toxicological Information CHEMICAL IDENTIFICATION RTECS NUMBER : CHEMICAL NAME : Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, p-(o-(octyloxy)benzamido)benzoate CAS REGISTRY NUMBER : 26095-59-0 LAST UPDATED : DATA ITEMS CITED : MOLECULAR FORMULA : C29-H43-N2-O4.Br MOLECULAR WEIGHT : HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : SPECIES OBSERVED : Rodent - rat DOSE/DURATION : TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : MDACAP Medicamentos de Actualidad. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1965- Volume(issue)/page/year: 15,417,1979 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 14100 ug/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : MDACAP Medicamentos de Actualidad. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1965- Volume(issue)/page/year: 15,417,1979 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : MDACAP Medicamentos de Actualidad. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1965- Volume(issue)/page/year: 15,417,1979 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intravenous SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 46500 ug/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : MDACAP Medicamentos de Actualidad. (J.R. Prous, S.A., Apartado de Correos 540, 08080 Barcelona, Spain) V.1- 1965- Volume(issue)/page/year: 15,417,1979 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : SPECIES OBSERVED : Mammal - species unspecified DOSE/DURATION : TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 39,3,1984 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Mammal - species unspecified DOSE/DURATION : TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 39,3,1984 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Subcutaneous SPECIES OBSERVED : Mammal - species unspecified DOSE/DURATION : TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : FRPSAX Farmaco, Edizione Scientifica. (Casella Postale 227, 27100 Pavia, Italy) V.8-43 1953-88 For publisher information, see FRMCE8 Volume(issue)/page/year: 39,3,1984 Safety Information Signal Word Warning Hazard Statements H315-H319-H335 Precautionary Statements P305 + P351 + P338 Hazard Codes Xi RIDADR NONH for all modes of transport HS Code 2923900090
Tax Rebate9.0%
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Transport InfoProduct Name: Summary 2923900090 other quaternary ammonium salts and hydroxides. Supervision conditions:None. VAT: 17.0%. Tax rebate rate:9.0%. MFN tariff: 6.5%. General tariff:30.0%
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