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60-31-1 molecular structure
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[2-(acetyloxy)ethyl]trimethylazanium chloride

ChemBase ID: 53477
Molecular Formular: C7H16ClNO2
Molecular Mass: 181.66044
Monoisotopic Mass: 181.08695644
SMILES and InChIs

SMILES:
[N+](CCOC(=O)C)(C)(C)C.[Cl-]
Canonical SMILES:
CC(=O)OCC[N+](C)(C)C.[Cl-]
InChI:
InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKey:
JUGOREOARAHOCO-UHFFFAOYSA-M

Cite this record

CBID:53477 http://www.chembase.cn/molecule-53477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(acetyloxy)ethyl]trimethylazanium chloride
IUPAC Traditional name
acetylcholine chloride
Synonyms
2-(Acetyloxy)-N,N,N-trimethylethanaminium chloride
Acetylcholine chloride
Acetylcholine chloride
2-Acetoxy-N,N,N-trimethylethanium chloride
2-Acetyloxy-N,N,N-trimethylethanium chloride
2-(Acetyloxy)-N,N,N,-trimethylethanaminium Chloride
Arterocoline
Miochol
Ovisot
Acetylcholini chloridum
Acecoline
ACh
氯化乙酰胆碱
氯化乙酰胆碱
CAS Number
60-31-1
EC Number
200-468-8
MDL Number
MFCD00011698
Beilstein Number
3571875
Merck Index
1487
PubChem SID
24845420
24891113
24890686
24891228
162058240
PubChem CID
6060

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.2211437  LogD (pH = 7.4) -4.2211437 
Log P -4.2211437  Molar Refractivity 51.3455 cm3
Polarizability 15.861634 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble expand Show data source
H2O: soluble0.1 g/mL, clear, colorless expand Show data source
H2O: soluble100 mg/mL expand Show data source
Melting Point
146-150 °C(lit.) expand Show data source
148-150 °C expand Show data source
148-153 °C expand Show data source
149-152 expand Show data source
149-152°C expand Show data source
Storage Condition
0°C, Store Under Nitrogen expand Show data source
-20°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
IRRITANT expand Show data source
RTECS
FZ9800000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37-60 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H303 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
room temp expand Show data source
Purity
~99% expand Show data source
≥98.0% (AT) expand Show data source
≥99% (TLC) expand Show data source
≥99.0% (AT) expand Show data source
98+% expand Show data source
Grade
Ph Eur expand Show data source
purum expand Show data source
Salt Data
chloride expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Packaging
pkg of 150 mg (per vial) expand Show data source
Suitability
suitable as substrate for acetylcholinesterase test expand Show data source
suitable for cell culture expand Show data source
Ignition Residue
≤0.05% expand Show data source
Cation Traces
Ca: ≤20 mg/kg expand Show data source
Cd: ≤5 mg/kg expand Show data source
Co: ≤5 mg/kg expand Show data source
Cr: ≤5 mg/kg expand Show data source
Cu: ≤5 mg/kg expand Show data source
Fe: ≤5 mg/kg expand Show data source
K: ≤50 mg/kg expand Show data source
Mg: ≤5 mg/kg expand Show data source
Mn: ≤5 mg/kg expand Show data source
Na: ≤50 mg/kg expand Show data source
Ni: ≤5 mg/kg expand Show data source
Pb: ≤5 mg/kg expand Show data source
Zn: ≤5 mg/kg expand Show data source
Linear Formula
(CH3)3N+CH2CH2OCOCH3Cl- expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02194602 external link
Cell Culture Reagent
Crystalline
Purity: ~99%
MP Biomedicals - 02100012 external link
Crystalline Purity: ~99%
Selleck Chemicals - S1805 external link
Research Area: Neurological Disease
Biological Activity:
The chemical compound acetylcholine (ACh) is a neurotransmitter in both the peripheral nervous system (PNS) and central nervous system (CNS) in many organisms including humans. Acetylcholine is one of many neurotransmitters in the autonomic nervous system (ANS) and the only neurotransmitter used in the motor division of the somatic nervous system. [1]
Sigma Aldrich - A6625 external link
Application
Do you have application information on this product that you would like to share?
Caution
Very hygroscopic
包装
10 mg in autosmp vl
25, 100, 500 g in glass bottle
Biochem/physiol Actions
Acetylcholine chloride, injected at 20 mg/kg body weight, reduces mortality and plasma proinflammatory cytokines in mice with experimentally-induced sepsis 1. The cholinergicanti-infl ammatory mechanism is probably mediated by interaction of acetylcholine with α7n cholinoreceptor on monocytes, macrophages, and neutrophils, which decreases the levels of proinflammatory cytokines such as TNF-α, IL-1β, and IL-6.
Sigma Aldrich - A9101 external link
Application
For use as a substrate to determine acetylcholinesterase activity.
Reconstitution
Reconstituted solution is stable for 2 weeks when stored at 2-8 °C
Biochem/physiol Actions
Acetylcholine chloride, injected at 20 mg/kg body weight, reduces mortality and plasma proinflammatory cytokines in mice with experimentally-induced sepsis 1. The cholinergicanti-infl ammatory mechanism is probably mediated by interaction of acetylcholine with α7n cholinoreceptor on monocytes, macrophages, and neutrophils, which decreases the levels of proinflammatory cytokines such as TNF-α, IL-1β, and IL-6.
Sigma Aldrich - A2661 external link
Biochem/physiol Actions
Acetylcholine chloride, injected at 20 mg/kg body weight, reduces mortality and plasma proinflammatory cytokines in mice with experimentally-induced sepsis 1. The cholinergicanti-infl ammatory mechanism is probably mediated by interaction of acetylcholine with α7n cholinoreceptor on monocytes, macrophages, and neutrophils, which decreases the levels of proinflammatory cytokines such as TNF-α, IL-1β, and IL-6.
Sigma Aldrich - 01018 external link
Other Notes
Hydrolysis by acetylcholinesterase2; Base-catalysed hydrolysis in the presence of surfactants3; Kinetic parameters of acetylcholinesterase-catalyzed hydrolysis4
Biochem/physiol Actions
Acetylcholine chloride, injected at 20 mg/kg body weight, reduces mortality and plasma proinflammatory cytokines in mice with experimentally-induced sepsis 1. The cholinergicanti-infl ammatory mechanism is probably mediated by interaction of acetylcholine with α7n cholinoreceptor on monocytes, macrophages, and neutrophils, which decreases the levels of proinflammatory cytokines such as TNF-α, IL-1β, and IL-6.
Sigma Aldrich - 01020 external link
Biochem/physiol Actions
Acetylcholine chloride, injected at 20 mg/kg body weight, reduces mortality and plasma proinflammatory cytokines in mice with experimentally-induced sepsis 1. The cholinergicanti-infl ammatory mechanism is probably mediated by interaction of acetylcholine with α7n cholinoreceptor on monocytes, macrophages, and neutrophils, which decreases the levels of proinflammatory cytokines such as TNF-α, IL-1β, and IL-6.
Sigma Aldrich - 03067 external link
Biochem/physiol Actions
Acetylcholine chloride, injected at 20 mg/kg body weight, reduces mortality and plasma proinflammatory cytokines in mice with experimentally-induced sepsis 1. The cholinergicanti-infl ammatory mechanism is probably mediated by interaction of acetylcholine with α7n cholinoreceptor on monocytes, macrophages, and neutrophils, which decreases the levels of proinflammatory cytokines such as TNF-α, IL-1β, and IL-6.
Toronto Research Chemicals - A172060 external link
Acetylcholine Chloride is a cholinergic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • http://en.wikipedia.org/wiki/Acetylcholine_chloride
  • • Molitor, H., et al.: J. Pharmacol. Exp. Ther., 58, 337 (1936)
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PATENTS

PATENTS

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INTERNET

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