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Acetylcholine iodide

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Name

Acetylcholine iodide

EINECS 218-862-3
CAS No. 2260-50-6 Density 1.4816 (estimate)
PSA 26.30000 LogP -2.74030
Solubility almost transparency Melting Point 161-164 °C
Formula C7H16INO2 Boiling Point N/A
Molecular Weight 273.114 Flash Point N/A
Transport Information N/A Appearance white crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 2260-50-6 (ACETYLCHOLINE IODIDE) Hazard Symbols IrritantXi
Synonyms

Cholineacetate (ester), iodide (8CI);Choline, acetyl-, iodide (6CI,7CI);Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl-, iodide (9CI);2-(Dimethylamino)ethyl acetate methiodide;Acetylcholine iodide;

Article Data 2

Acetylcholine iodide Synthetic route

1634-34-0

2',6'-dihydroxy-4'-methylacetophenone

17773-10-3

choline iodide

2260-50-6

acetylcholine iodide

Conditions
ConditionsYield
at 65℃; for 2h; Temperature;93%
627-10-1

2-iodoethyl acetate

75-50-3

trimethylamine

2260-50-6

acetylcholine iodide

Conditions
ConditionsYield
With diethyl ether
2260-50-6

acetylcholine iodide

71-50-1

acetate

Conditions
ConditionsYield
In solid for 5h; Ambient temperature; Irradiation;
2260-50-6

acetylcholine iodide

17773-10-3

choline iodide

Conditions
ConditionsYield
With tacrine monohydrochloride; acetylcholinesterase In water; sodium chloride at 25℃; Thermodynamic data; ΔF, other concentration of substrate, other inhibitor;
With acetylcholinesterase In aq. buffer at 20℃; for 0.416667h; pH=7.8; Enzymatic reaction;
With pillar[5]arene; acetylcholinesterase at 37℃; for 1.5h; Reagent/catalyst;
With 5,5'-dithiobis-(2-nitrobenzoic acid); acetylcholinesterase enzyme from electrophorus electricus (electric eel) In aq. phosphate buffer at 20℃; for 0.25h; pH=8;
2260-50-6

acetylcholine iodide

64-19-7

acetic acid

Conditions
ConditionsYield
With water; tetramethlyammonium chloride; acetylcholinoesterase at 38℃; Rate constant; other monoquaternary ammonium salts containing hydrophobic radicals as inhibitors of acetylcholinoesterase activity;
2260-50-6

acetylcholine iodide

417698-69-2

C39H39N9O6

C39H39N9O6*C7H16NO2(1+)*I(1-)

Conditions
ConditionsYield
In chloroform-d1; d(4)-methanol Equilibrium constant;
2260-50-6

acetylcholine iodide

146-84-9

silver picrate

77822-10-7

acetylcholine picrate

carboxylatopillar[5]arene sodium salt

2260-50-6

acetylcholine iodide

C55H40O30(10-)*10Na(1+)*C7H16NO2(1+)*I(1-)

Conditions
ConditionsYield
In water-d2 at 21.84℃;

pillar[5]arene

2260-50-6

acetylcholine iodide

10H3N*C7H16NO2(1+)*I(1-)*C55H50O30

Conditions
ConditionsYield
In water at 29.99℃;
2260-50-6

acetylcholine iodide

62-49-7

choline

Conditions
ConditionsYield
With human serum butyrylcholinesterase In aq. buffer pH=5; Kinetics; Reagent/catalyst; Enzymatic reaction;

Acetylcholine iodide Specification

The IUPAC name of Acetylcholine iodide is 2-acetyloxyethyl(trimethyl)azanium iodide. With the CAS registry number 2260-50-6, it is also named as 2-(Acetyloxy)-N,N,N-trimethylethanamium iodide. The product's categories are Substrates; Ammonium Iodides (Quaternary); Quaternary Ammonium Compounds. It is white crystalline powder which is soluble in water, ethanol, chloroform and acetic acid, insoluble in ether and benzene. Additionally, this chemical should be avoided direct sunshine and stored in dry place with the temperature of 4°C.

The other characteristics of Acetylcholine iodide 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: 273.022572; (14)MonoIsotopic Mass: 273.022572; (15)Topological Polar Surface Area: 26.3; (16)Heavy Atom Count: 11; (17)Complexity: 115.

Preparation and Uses of Acetylcholine iodide: First, we can obtain choline by choline tartrate and barium hydroxide. Then, we can get the product by iodization and acetylation. This chemical is used as substrate for determine of serum cholinesterase.

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.

People can use the following data to convert to the molecule structure.
1. SMILES:[I-].O=C(OCC[N+](C)(C)C)C
2. InChI:InChI=1/C7H16NO2.HI/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1 
3. InChIKey:SMBBQHHYSLHDHF-REWHXWOFAC

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18mg/kg (18mg/kg)   International Journal of Neuropharmacology. Vol. 8, Pg. 131, 1969.
mouse LD50 oral > 1500mg/kg (1500mg/kg)   Pharmaceutical Chemistry Journal Vol. 23, Pg. 887, 1989.
mouse LD50 subcutaneous 155mg/kg (155mg/kg)   Farmaco, Edizione Scientifica. Vol. 21, Pg. 51, 1966.

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