Choline chloride

Iupac Name：2-hydroxyethyl(trimethyl)azanium;chloride

CAS No.: 67-48-1

Molecular Weight：104.17076

Modify Date.: 2022-11-10 22:00

Introduction: Choline chloride carbamate is nonspecific inits action on muscarinic receptor subtypes. The pharmacologicalactivity of carbachol is similar to that of ACh. It isan ester of choline and thus possesses both muscarinic andnicotinic properties by cholinergic receptor stimulation. Itcan also act indirectly by promoting release of ACh and byits weak anticholinesterase activity. View more+

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1. Names and Identifiers

1.1 Name: Choline chloride
1.2 Synonyms: (2-hydroxyethyl)trimethylammonium chloride (2-hydroxyethyl)trimethyl-Ammonium chloride (Β-Hydroxyethyl)trimethylammonium chloride [3H]-Choline chloride 2-hydroxyethyltrimethyl ammonium chloride 2-hydroxy-N,N,N-trimethylethan-1-aminium chloride 2-Hydroxy-N,N,N-trimethylethanaminium chloride 2-hydroxy-N,N,N-trimethylethanaminium chloride (1:1) Actiron CC 6 BIOCOLINA Biocoline Cholinchlorid CHOLINE (CL) Choline Chloride pure choline hydrochloride CHOLINE, CHLORIDE Cholinii chloridum cholinium chloride Colina cloruro [DCIT] EINECS 200-655-4 Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, chloride (1:1) HEPACHOLINE HOEtN1,1,1Cl Hormocline Lipotril MFCD00011721 Neocolina Paresan trimethyl-(2-hydroxyethyl)ammonium chloride

1.3 CAS No.: 67-48-1

1.4 CID: 6209

1.5 EINECS(EC#): 200-655-4

1.6 Molecular Formula: C5H14ClNO (isomer)

1.7 Inchi: InChI=1S/C5H14NO.ClH/c1-6(2,3)4-5-7;/h7H,4-5H2,1-3H3;1H/q+1;/p-1

1.8 InChkey: SGMZJAMFUVOLNK-UHFFFAOYSA-M

1.9 Canonical Smiles: C[N+](C)(C)CCO.[Cl-]

1.10 Isomers Smiles: C[N+](C)(C)CCO.[Cl-]

2. Properties

2.1 Density: 1.205

2.1 Melting point: 298-304℃

2.1 Refractive index: 1.5400 (estimate)

2.1 Precise Quality: 139.07600

2.1 PSA: 20.23000

2.1 logP: -3.31110

2.1 Solubility: H2O: 1?M, clear, colorless

2.2 Appearance: White crystalline powder

2.3 Storage: Hygroscopic. Ambient temperatures.

2.4 Color/Form: White

2.5 Decomposition: When heated to decomposition it emits toxic fumes of chloride, /sulfur oxides/, and /Nitrogen oxides/.

2.6 PH: 4.7 (10% SOLN IN WATER)

2.7 Water Solubility: soluble

2.8 Stability: Stable. Incompatible with strong oxidizing agents, moisture. Store under a dry atmosphere.

2.9 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 Definition: ChEBI: A quaternary ammonium salt with choline cation and chloride anion.

3.2 General Description: Choline chloride carbamate is nonspecific inits action on muscarinic receptor subtypes. The pharmacologicalactivity of carbachol is similar to that of ACh. It isan ester of choline and thus possesses both muscarinic andnicotinic properties by cholinergic receptor stimulation. Itcan also act indirectly by promoting release of ACh and byits weak anticholinesterase activity.

3.3 Purification Methods: Extremely deliquescent. Check purity by AgNO3 titration or by titration of OH-base after passage through an anion-exchange column. Crystallise it from absolute EtOH, or EtOH/Et2O, dry it under vacuum and store it in a vacuum desiccator over P2O5 or Mg(ClO4)2. [Beilstein 4 IV 1443.] Choline chloride Preparation Products And Raw materials Raw materials

3.4 Usage: It can be supplied to tissue culture media, animal feed additive and used in clinical anti-fatty liver agent. It can be used for treating fatty liver and cirrhosis. It can also be used as the feed additive which is capable of stimulating ovaries for giving birth to more eggs and farrowing. It can also facilitate the weight gaining process of livestock, fish, etc. Choline chloride is effective in the prevention and treatment of the fat deposition and tissue degeneration in the organs of livestock and poultry. It can also promote the absorption and synthesis of amino acids. Moreover, it can enhance physical fitness and disease resistance of livestock, promote their growth and development, and improve poultry laying rate. The usage amount is 1-2 g/kg.As a kind of feed additive, choline chloride has the following physiological effects: it can prevent the accumulation of the fat in liver and the kidney and tissue degeneration; it can promote recombination of amino acids; it can improve the utilization efficiency of amino acids, especially the essential amino acid methionine in vivo. In Japan, 98% of the applied choline chloride is used as the feed additives of chickens, pigs, cattle and fish and other animal. Most of them have been processed into powder; the preparation process of 50% powder is that: first add an appropriate excipient of certain particle size into the mixer is prepared by previously adding an appropriate particle size of the excipient, and then add drop wise of aqueous solution of choline chloride, after mixing, drying to derive it. Some powder products are also blended with vitamins, minerals, and drugs. Choline chloride is the vitamin B-class drug which can be used for the treatment of hepatitis, liver function degradation, early cirrhosis, and pernicious anemia.

4. Safety and Handling

4.1 Symbol: GHS07;

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 Fire Hazard: Choline chloride is relatively nonflammable.

4.2 Hazard Declaration: H315; H319; H335

4.2 RIDADR: NONH for all modes of transport

4.2 Safety Profile: Poison by intraperitoneal and intravenous routes. Moderately toxic experimentally by ingestion and subcutaneous routes. Mutation data reported. A lipotropic agent which induces the reduction in fats contained in the liver. When heated to decomposition it emits toxic fumes of Cl-, SOx and NOx. See also CHOLINE.

4.3 WGK Germany: 1

4.3 RTECS: KH2975000

4.3 Safety: Hazard Codes:? Xi
The Risk Statements information of? Choline chloride :
36/37/38:? Irritating to eyes, respiratory system and skin?
The Safety Statements information of? Choline chloride :
26:? In case of contact with eyes, rinse immediately with plenty of WATER and seek medical advice?
36:? Wear suitable protective clothing?
WGK Germany: 1
RTECS: KH2975000
F: 3-9

4.4 Sensitive: Hygroscopic

4.5 Toxicity

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LDLo	intravenous	25mg/kg (25mg/kg)	?	"Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
dog	LDLo	intravenous	5mg/kg (5mg/kg)	?	"Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
frog	LDLo	unreported	1500mg/kg (1500mg/kg)	?	Proceedings of the Society for Experimental Biology and Medicine. Vol. 51, Pg. 281, 1942.
mouse	LD50	intraperitoneal	320mg/kg (320mg/kg)	?	Proceedings of the Society for Experimental Biology and Medicine. Vol. 51, Pg. 281, 1942.
mouse	LD50	intravenous	53mg/kg (53mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Arzneimittel-Forschung. Drug Research. Vol. 33, Pg. 1016, 1983.
mouse	LD50	oral	3900mg/kg (3900mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Arzneimittel-Forschung. Drug Research. Vol. 33, Pg. 1016, 1983.
mouse	LDLo	subcutaneous	735mg/kg (735mg/kg)	?	Journal of Pharmacology and Experimental Therapeutics. Vol. 6, Pg. 477, 1914/1915.
rabbit	LDLo	intraperitoneal	500mg/kg (500mg/kg)	SENSE ORGANS AND SPECIAL SENSES: CORNEAL DAMAGE: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Journal of Infectious Diseases. Vol. 42, Pg. 473, 1928.
rabbit	LDLo	intravenous	1100ug/kg (1.1mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Proceedings of the Society for Experimental Biology and Medicine. Vol. 51, Pg. 281, 1942.
rabbit	LDLo	rectal	1gm/kg (1000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: CYANOSIS GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS	Proceedings of the Society for Experimental Biology and Medicine. Vol. 51, Pg. 281, 1942.
rabbit	LDLo	subcutaneous	1gm/kg (1000mg/kg)	?	Proceedings of the Society for Experimental Biology and Medicine. Vol. 51, Pg. 281, 1942.
rat	LD50	intraperitoneal	450mg/kg (450mg/kg)	?	Indian Journal of Experimental Biology. Vol. 24, Pg. 91, 1986.
rat	LD50	oral	3400mg/kg (3400mg/kg)	SENSE ORGANS AND SPECIAL SENSES: CHROMODACYRORREA: EYE BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Proceedings of the Society for Experimental Biology and Medicine. Vol. 58, Pg. 87, 1945.

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in D2O

13C NMR : Predict

1H NMR : 400 MHz in D2O

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

7. Synthesis Route

67-48-1Total: 14 Synthesis Route

60-31-1 106 Suppliers

67-48-1 572 Suppliers

Literatures:
Analytical Chemistry, , vol. 85, # 23 p. 11464 - 11470
Yield: null

60-31-1 106 Suppliers

67-48-1 572 Suppliers

64-19-7 144 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 52, # 8 p. 1613 - 1615
Yield: null

107-73-3 41 Suppliers

67-48-1 572 Suppliers

Literatures:
Agricultural and Biological Chemistry, , vol. 45, # 9 p. 1959 - 1968
Yield: null

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8. Precursor and Product

precursor:

64-17-5

75-21-8

1277100-30-7

107-73-3

81372-19-2

75-50-3

2964-09-2

141-43-5

74-83-9

108-01-0

2758-06-7

593-81-7

60-31-1

816-94-4

View all

product :

107-73-3

92442-84-7

17518-43-3

2016-36-6

2964-09-2

999-81-5

2932-74-3

21991-72-0

74-87-3

7758-31-8

123-41-1

71-36-3

593-79-3

108-01-0

2758-06-7

4858-96-2

60-31-1

2365-13-1

57362-95-5

View all

9. Other Information

9.0 Merck: 14,2206

9.1 BRN: 3563126

9.2 B vitamins: Choline is an indispensible fundamental component in humans and animal body, often referred to as B vitamins or vitamin B4, and is a necessary low-molecule organic compound for maintaining physiological function off animal body. It can be synthesized inside animal body but still often need to be supplied to dietary and is a kind of vitamin in maximal usage amount. Inside animal cells, it can be used to adjust the in vivo metabolism and conversion of fats, preventing the fat deposition and tissue degeneration of liver and kidney, and then promote the regeneration of amino acids, enhance utilization of amino acids as well as save some part of methionine.
Choline chloride is the most commonly used as well as most economical form of synthetic choline and is a water soluble vitamin, and is the component for constituting of acetylcholine, lecithin, and nerve phospholipids of biological tissue. Moreover, it can save methionine and is an important material required for livestock, poultry, and fish. Inside animal body, it can be used for adjusting in vivo metabolism and conversion of fats and can prevent the deposition in liver and related tissue degeneration. As a methyl donor, it can promote the re-formation of amino acids and improve the utilization of amino acids. It is mainly used as an additive for being mixing into the animal feed. During the exact usage process, in addition to prevent moisture deliquescence, you should also note that all kind of feeds usually take the addition of choline chloride as the last step. Because of its destruction effects on other vitamins, especially its rapid destruction on vitamin A, D, K in the presence of metal elements, multi-dimensional formulation should not include choline. Daily feed supplied with it should be used as soon as possible after the addition. Tests have showed that choline chloride is especially important for chicken poultry. Its synthetic amino acids and lecithin can be delivered to various locations inside chicken bodies, being able to prevent the fat deposition in the liver and kidney and accelerate the growth of chickens and increase egg production and hatchability.

9.3 Content Analysis: Accurately weigh sample of about 300 mg and put it into 250 ml Erlenmeyer flask; add 50 ml of glacial acetic acid and heated on a steam bath until complete dissolving. After cooling, add 10 ml of mercury acetic acid mercury test solution (TS-137) and 2 drops of gentian violet reagent; use the acetic acid solution of 0.1 mol/L perchloric acid for titration to green endpoint. At the same time carry out a blank test and make necessary calibration. Each Ml of 0.1mol/L perchloric acid is equivalent to 13.96 mg of choline chloride (C5 H14ClNO).

9.4 Toxicity: ADI does not make restrictive regulations (FAO/WHO, 2001).
GRAS (FDA, §182.5252, §182.8252, 2000);
LD50: 9000mg/kg (rat, oral).

9.5 Limited use: GMP limit (FDA§182.5252.2000);

9.6 Chemical Properties: It is white hygroscopic crystal and is odorless with fish stench. Its melting point of 240 ℃. Its 10% aqueous solution has a pH 5-6. However, it is unstable in alkaline solution. This product is easily soluble in water and ethanol but insoluble in ether, petroleum ether, benzene and carbon disulfide. It has a low toxicity with LD50 (rat, oral) being 3400 mg/kg.

9.7 Uses: Choline chloride is an animal feed additive, classified as a water-soluble B-vitamin that increases animal growth. ChCl is added exogenously to feed stocks because it plays an essential role in fat transport, metabolism, and protects cell membrane structure. It can be supplied to tissue culture media, animal feed additive and used in clinical anti-fatty liver agent.
It can be used for treating fatty liver and cirrhosis. It can also be used as the feed additive which is capable of stimulating ovaries for giving birth to more eggs and farrowing. It can also facilitate the weight gaining process of livestock, fish, etc.
Choline chloride is effective in the prevention and treatment of the fat deposition and tissue degeneration in the organs of livestock and poultry. It can also promote the absorption and synthesis of amino acids. Moreover, it can enhance physical fitness and disease resistance of livestock, promote their growth and development, and improve poultry laying rate. The usage amount is 1-2 g/kg.
As a kind of feed additive, choline chloride has the following physiological effects: it can prevent the accumulation of the fat in liver and the kidney and tissue degeneration; it can promote recombination of amino acids; it can improve the utilization efficiency of amino acids, especially the essential amino acid methionine in vivo. In Japan, 98% of the applied choline chloride is used as the feed additives of chickens, pigs, cattle and fish and other animal. Most of them have been processed into powder; the preparation process of 50% powder is that: first add an appropriate excipient of certain particle size into the mixer is prepared by previously adding an appropriate particle size of the excipient, and then add drop wise of aqueous solution of choline chloride, after mixing, drying to derive it. Some powder products are also blended with vitamins, minerals, and drugs. Choline chloride is the vitamin B-class drug which can be used for the treatment of hepatitis, liver function degradation, early cirrhosis, and pernicious anemia.

9.8 Production method: (1) Continuous method for preparation of choline chloride solution: continuously send the trimethylamine hydrochloride and a certain amount of ethylene oxide separately through pump into the reactor; the reactants had a residence time at the reactor of 1-1.5h; the reaction was carried out under stirring and has its resulting product being continuously withdrawn so that the liquid level within the reactor remained stable. The withdrawn choline chloride extraction crude product entered into the stripper to obtain 60-80% choline chloride liquid product from the bottom.
(2) Trimethylamine hydrochloride was reacted with ethylene oxide, and then added with an organic acid for neutralization and further concentration to obtain the choline chloride (3) Chloro-ethanol was reacted with trimethylamine to generate choline chloride.
(3)Ethylene oxide method. It can be made from the reaction between ethylene oxide and trimethylamine.
Add the trimethylamine ethanol solution into the reactor, send through ethylene oxide at about 30 ℃ and stirring reaction of 4 hour and further obtain it through neutralization with hydrochloric acid (control PH at 6.5-7.0). The yield of the crude product can be as high as 98%. The crude product can further be subject to activated carbon decolorizing and vacuum concentration to obtain 70% aqueous solution. The aqueous solution was added with ground corn cobs, rice hull flour, wheat bran or diatomaceous earth and some other kinds of excipients and can give 50% of the powder.
(4) Chlorohydrin method. Use chlorohydrin to substitute ethylene oxide and hydrochloric acid; have it reacted with trimethylamine in the presence of a small amount of ethylene oxide or alkaline substance;
First add 100 parts of chlorohydrin into the reaction vessel, further add 130 parts of trimethylamine from the liquid surface, while supplying 1.7 parts of ethylene oxide to trigger the reaction. After the addition, stir at 32-38 ℃ for 4h with the yield being 84% (calculated from chlorohydrin). For example, if catalyzed with an alkaline substance (such as quaternary ammonium salts), the one-way conversion rate can reach over 97%. Trimethylamine methanol solution and chlorohydrin is subject to heating reaction, concentration under reduced pressure, and re-crystallization to generate it.

9.9 Chemical Properties: White crystalline powder

9.10 Uses: choleretic, lipotropic, hepatoprotectant

9.11 Uses

Choline chloride has been used:

as a component of choline acetyltransferase (ChAT) buffer and for choline uptake in cultured human neuroblastoma (SK-N-SH) cells
for choline standard curve generation for quantifying phospholipase D (PLD) activity
as a component of slice solution for the dissection of entorhinal-hippocampal brain slices

9.12 Usage: Choline chloride helps in providing nourishment for pig feed and poultry feed. It acts as a food flavor enhancer. It is used as a precursor of acetylcholine and is a methyl donor in various metabolic processes and in lipid metabolism.

10. Computational chemical data

Molecular Weight: 104.17076g/mol
Molecular Formula: C₅H₁₄ClNO
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 139.0763918
Monoisotopic Mass: 139.0763918
Complexity: 46.5
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 20.2
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADccBiIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADhgAYCAAMAAgAAAAAAAAAAAAAAAAAAAAAIAAACEAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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