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| CAS No.: | 2260-50-6 |
|---|---|
| Name: | ACETYLCHOLINE IODIDE |
| Molecular Structure: | |
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|
|
| 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 |
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| Conditions | Yield |
|---|---|
| at 65℃; for 2h; Temperature; | 93% |
| Conditions | Yield |
|---|---|
| With diethyl ether |
| Conditions | Yield |
|---|---|
| In solid for 5h; Ambient temperature; Irradiation; |
- 2260-50-6
acetylcholine iodide
- 17773-10-3
choline iodide
| 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; |
| Conditions | Yield |
|---|---|
| With water; tetramethlyammonium chloride; acetylcholinoesterase at 38℃; Rate constant; other monoquaternary ammonium salts containing hydrophobic radicals as inhibitors of acetylcholinoesterase activity; |
| Conditions | Yield |
|---|---|
| In chloroform-d1; d(4)-methanol Equilibrium constant; |
- 2260-50-6
acetylcholine iodide
| Conditions | Yield |
|---|---|
| In water-d2 at 21.84℃; |
| Conditions | Yield |
|---|---|
| In water at 29.99℃; |
| 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) | 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. |