Product Name

  • Name

    Otilonium bromide

  • EINECS 247-457-4
  • CAS No. 26095-59-0
  • Density
  • Solubility
  • Melting Point 130-133 °C
  • Formula C29H43BrN2O4
  • Boiling Point
  • Molecular Weight 563.575
  • Flash Point
  • Transport Information
  • Appearance white power
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 26095-59-0 (Otilonium bromide)
  • Hazard Symbols
  • Synonyms Ethanaminium,N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide(1:1);Ammonium,diethyl(2-hydroxyethyl)methyl-, bromide, p-[o-(octyloxy)benzamido]benzoate(8CI);Benzoic acid, p-[o-(octyloxy)benzamido]-, ester withdiethyl(2-hydroxyethyl)methylammonium bromide (8CI);Otiloniumbromide;SP 63;Spasmomen;
  • PSA 64.63000
  • LogP 3.39840

Synthetic route

methyl bromide
74-83-9

methyl bromide

4-(2-Octyloxy-benzoylamino)-benzoic acid 2-diethylamino-ethyl ester
26090-29-9

4-(2-Octyloxy-benzoylamino)-benzoic acid 2-diethylamino-ethyl ester

otilonium bromide
26095-59-0

otilonium bromide

Conditions
ConditionsYield
In acetone at 60℃; for 48h; Reflux; Sealed tube; Inert atmosphere;33%
methyl salicylate
119-36-8

methyl salicylate

otilonium bromide
26095-59-0

otilonium bromide

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: potassium carbonate / acetonitrile / 85 °C / Sealed tube; Inert atmosphere
2: sodium hydroxide / methanol; tetrahydrofuran; water / 20 - 85 °C
3: thionyl chloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Inert atmosphere
4: triethylamine / dichloromethane / Inert atmosphere
5: acetone / 48 h / 60 °C / Reflux; Sealed tube; Inert atmosphere
View Scheme
1-bromo-octane
111-83-1

1-bromo-octane

otilonium bromide
26095-59-0

otilonium bromide

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: potassium carbonate / acetonitrile / 85 °C / Sealed tube; Inert atmosphere
2: sodium hydroxide / methanol; tetrahydrofuran; water / 20 - 85 °C
3: thionyl chloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Inert atmosphere
4: triethylamine / dichloromethane / Inert atmosphere
5: acetone / 48 h / 60 °C / Reflux; Sealed tube; Inert atmosphere
View Scheme
2-(Diethylamino)ethanol
100-37-8

2-(Diethylamino)ethanol

otilonium bromide
26095-59-0

otilonium bromide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: dmap; triethylamine / dichloromethane / 0.5 h / Inert atmosphere
2: hydrogen; palladium 10% on activated carbon / ethanol / 20 °C / 760.05 Torr
3: triethylamine / dichloromethane / Inert atmosphere
4: acetone / 48 h / 60 °C / Reflux; Sealed tube; Inert atmosphere
View Scheme
4-nitro-benzoyl chloride
122-04-3

4-nitro-benzoyl chloride

otilonium bromide
26095-59-0

otilonium bromide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: dmap; triethylamine / dichloromethane / 0.5 h / Inert atmosphere
2: hydrogen; palladium 10% on activated carbon / ethanol / 20 °C / 760.05 Torr
3: triethylamine / dichloromethane / Inert atmosphere
4: acetone / 48 h / 60 °C / Reflux; Sealed tube; Inert atmosphere
View Scheme
2-octyloxybenzoic acid methyl ester
255062-85-2

2-octyloxybenzoic acid methyl ester

otilonium bromide
26095-59-0

otilonium bromide

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: sodium hydroxide / methanol; tetrahydrofuran; water / 20 - 85 °C
2: thionyl chloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Inert atmosphere
3: triethylamine / dichloromethane / Inert atmosphere
4: acetone / 48 h / 60 °C / Reflux; Sealed tube; Inert atmosphere
View Scheme
2-octyloxybenzoic acid
27830-12-2

2-octyloxybenzoic acid

otilonium bromide
26095-59-0

otilonium bromide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: thionyl chloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Inert atmosphere
2: triethylamine / dichloromethane / Inert atmosphere
3: acetone / 48 h / 60 °C / Reflux; Sealed tube; Inert atmosphere
View Scheme
2-(diethylamino)ethyl 4-nitrobenzoate
13456-39-8

2-(diethylamino)ethyl 4-nitrobenzoate

otilonium bromide
26095-59-0

otilonium bromide

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: hydrogen; palladium 10% on activated carbon / ethanol / 20 °C / 760.05 Torr
2: triethylamine / dichloromethane / Inert atmosphere
3: acetone / 48 h / 60 °C / Reflux; Sealed tube; Inert atmosphere
View Scheme

Otilonium bromide Chemical Properties

Molecule structure of Otilonium bromide (CAS NO.26095-59-0):

IUPAC Name: Diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium bromide 
Molecular Weight: 563.56672 g/mol
Molecular Formula: C29H43BrN2O4 
Melting Point: 130-133 °C
Appearance: white powder
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 17
Tautomer Count: 4
Exact Mass: 562.24062
MonoIsotopic Mass: 562.24062
Topological Polar Surface Area: 64.6
Heavy Atom Count: 36
Canonical SMILES: CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC.[Br-]
InChI: InChI=1S/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
InChIKey: VWZPIJGXYWHBOW-UHFFFAOYSA-N
EINECS: 247-457-4
Product Categories: Inhibitors;Intermediates & Fine Chemicals;Pharmaceuticals

Otilonium bromide Uses

 Otilonium bromide (CAS NO.26095-59-0) can be used as inhibits platlet activating factor induced hypotension and antispasmodic.

Otilonium bromide Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 intraperitoneal 85mg/kg (85mg/kg)   Farmaco, Edizione Scientifica. Vol. 39, Pg. 3, 1984.
 
mammal (species unspecified) LD50 oral 650mg/kg (650mg/kg)   Farmaco, Edizione Scientifica. Vol. 39, Pg. 3, 1984.
 
mammal (species unspecified) LD50 subcutaneous 1gm/kg (1000mg/kg)   Farmaco, Edizione Scientifica. Vol. 39, Pg. 3, 1984.
 
mouse LD50 intravenous 46500ug/kg (46.5mg/kg)   Medicamentos de Actualidad. Vol. 15, Pg. 417, 1979.
mouse LD50 oral > 1500mg/kg (1500mg/kg)   Medicamentos de Actualidad. Vol. 15, Pg. 417, 1979.
rat LD50 intravenous 14100ug/kg (14.1mg/kg)   Medicamentos de Actualidad. Vol. 15, Pg. 417, 1979.
rat LD50 oral > 1650mg/kg (1650mg/kg)   Medicamentos de Actualidad. Vol. 15, Pg. 417, 1979.

Otilonium bromide Safety Profile

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

Otilonium bromide Specification

 Otilonium bromide (CAS NO.26095-59-0) is also named as Bromure d'otilonium ; Bromure d'otilonium [INN-French] ; Bromuro de otilonio ; Bromuro de otilonio [INN-Spanish] ; Diethyl(2-hydroxyethyl)methylammonium bromide p-(o-
(octyloxy)benzamido)-benzoate ; Diethyl(2-hydroxyethyl)methylammonium bromide p-(o-(octyloxy)benzamido)benzoate ;
Ethanaminium, N,N-diethyl-N-methyl-2-((4-((2-(octyloxy)benzoyl)amino)benzoyl)oxy)-, bromide ; Octylonium bromide ; Otilonii bromidum ; Otilonii bromidum [INN-Latin] ; Ottilonio bromuro ; Ottilonio bromuro [Italian] ; SP63 ; Spasmomen ; UNII-21HN3N72PV . Otilonium bromide (CAS NO.26095-59-0) is an antimuscarinic.

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