CAS No.2260-50-6,ACETYLCHOLINE IODIDE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	2260-50-6
Name:	ACETYLCHOLINE IODIDE
Article Data:	2

Formula:	C₇H₁₆INO₂
Molecular Weight:	273.114
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;
EINECS:	218-862-3
Density:	1.4816 (estimate)
Melting Point:	161-164 °C
Solubility:	almost transparency
Appearance:	white crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	26.30000
LogP:	-2.74030

Synthetic route

: 1634-34-0
2',6'-dihydroxy-4'-methylacetophenone

: 17773-10-3
choline iodide

: 2260-50-6
acetylcholine iodide

Conditions

Conditions	Yield
at 65℃; for 2h; Temperature;	93%

: 627-10-1
2-iodoethyl acetate

: 75-50-3
trimethylamine

: 2260-50-6
acetylcholine iodide

Conditions

Conditions	Yield
With diethyl ether

: 2260-50-6
acetylcholine iodide

: 71-50-1
acetate

Conditions

Conditions	Yield
In solid for 5h; Ambient temperature; Irradiation;

: 2260-50-6
acetylcholine iodide

: 17773-10-3
choline iodide

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
In water-d2 at 21.84℃;

: pillar[5]arene

: 2260-50-6
acetylcholine iodide

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

Conditions

Conditions	Yield
In water at 29.99℃;

: 2260-50-6
acetylcholine iodide

: 62-49-7
choline

Conditions

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

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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)	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.