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CAS No.: | 60-31-1 |
---|---|
Name: | Acetylcholine chloride |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C7H16NO2.Cl |
Molecular Weight: | 181.663 |
Synonyms: | Cholineacetate (ester), chloride (8CI);Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-,chloride (9CI);(2-Hydroxyethyl)trimethylammonium chloride acetate;2-Acetoxyethyltrimethylammonium chloride;ACh chloride;Acecholin;Acecoline;Acetylcholinium chloride;Arterocoline;Miochol;O-Acetylcholine chloride;Ovisot;Trimethyl(2-acetoxyethyl)ammonium chloride; |
EINECS: | 200-468-8 |
Density: | 1.1235 (rough estimate) |
Melting Point: | 146-150 °C(lit.) |
Solubility: | soluble in cold water |
Appearance: | White crystalline powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39-36 |
PSA: | 26.30000 |
LogP: | -2.74030 |
Conditions | Yield |
---|---|
With benzene |
Conditions | Yield |
---|---|
With macrocyclic polyphenolate at 60℃; Equilibrium constant; pH 10.0; ionic strength 0.10 M; var. pH; |
Conditions | Yield |
---|---|
In chloroform-d1 at 24.84℃; Equilibrium constant; complex formation; |
A
acetylcholine chloride
B
Trp-Aib-Gly-Leu-NH-C6H3(3,5-Me2)
Conditions | Yield |
---|---|
In chloroform-d1 at 24.84℃; Equilibrium constant; complex formation; |
A
acetylcholine chloride
B
2,11,20,29-tetraoxa[3.3.3.3]paracyclophane
Conditions | Yield |
---|---|
In chloroform-d1 at 22.85℃; Equilibrium constant; |
B
acetylcholine chloride
Conditions | Yield |
---|---|
In water-d2 pH=7.4; Equilibrium constant; aq. buffer; |
B
acetylcholine chloride
Conditions | Yield |
---|---|
In water-d2 pH=7.4; Equilibrium constant; aq. buffer; |
B
acetylcholine chloride
Conditions | Yield |
---|---|
In water-d2 pH=7.4; Equilibrium constant; aq. buffer; |
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Reported in EPA TSCA Inventory.
The IUPAC name of 2-Acetoxyethyltrimethylammonium chloride is 2-acetyloxyethyl(trimethyl)azanium chloride. With the CAS registry number 60-31-1, it is also named as Chloroacetylcholine. The product's categories are Ammonium Chlorides (Quaternary); Quaternary Ammonium Compounds. It is white crystalline powder which is easily soluble in water, ethanol and propylene glycol, soluble in chloroform and acetic acid, insoluble in ether. And it is easy to decompose in hot water and alkaline solution. When heated to decomposition it emits very toxic fumes of NOx and Cl−. Additionally, this chemical should be stored in the dry place and avoided direct sunshine with the temperature of 4°C.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -3.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.9; (4)ACD/LogD (pH 7.4): -3.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Rotatable Bond Count: 4; (13)Exact Mass: 181.086956; (14)MonoIsotopic Mass: 181.086956; (15)Topological Polar Surface Area: 26.3; (16)Heavy Atom Count: 11; (17)Complexity: 115.
Preparation and Uses of 2-Acetoxyethyltrimethylammonium chloride: Using chloroethanol and trimethylamine aqueous solution as the starting material. And then acylating by acetic anhydride. Finally, after refining, we can get the product. Besides, this chemical is used as substrate for determination of acetylcholinesterase.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:[Cl-].O=C(OCC[N+](C)(C)C)C
2. InChI:InChI=1/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1
3. InChIKey:JUGOREOARAHOCO-REWHXWOFAJ
The following are the toxicity data which has been tested.
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
frog | LDLo | parenteral | 200mg/kg (200mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: STIFFNESS CARDIAC: OTHER CHANGES | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 166, Pg. 437, 1932. |
frog | LDLo | unreported | 500mg/kg (500mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 164, Pg. 346, 1932. |
guinea pig | LD50 | intravenous | 7700ug/kg (7.7mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 170, Pg. 461, 1967. | |
mouse | LD50 | intraperitoneal | 15300ug/kg (15.3mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Farmakologiya i Toksikologiya Vol. 20(4), Pg. 32, 1957. |
mouse | LD50 | intravenous | 10mg/kg (10mg/kg) | PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE | Journal of Pharmacology and Experimental Therapeutics. Vol. 119, Pg. 541, 1957. |
mouse | LD50 | oral | 3gm/kg (3000mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 58, Pg. 337, 1936. | |
mouse | LD50 | subcutaneous | 170mg/kg (170mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 58, Pg. 337, 1936. | |
rat | LD50 | intravenous | 22mg/kg (22mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 58, Pg. 337, 1936. | |
rat | LD50 | oral | 2500mg/kg (2500mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 58, Pg. 337, 1936. | |
rat | LD50 | subcutaneous | 250mg/kg (250mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 58, Pg. 337, 1936. |