Betaine hydrochloride 590-46-5 wiki

1. Names and Identifiers

1.1 Name: Betaine hydrochloride
1.2 Synonyms: (Trimethylammonio)acetate hydrochloride (Trimethylammonio)acetathydrochlorid 1-carboxy-n,n,n-trimethylmethanaminium chloride Achyin Achylin Acidin Acidine ACIDOL acidolhydrochloride Acidol-Pepsin Acinorm Acipepsol Aciventral forte aciventralforte Ammonium, (carboxymethyl)trimethyl-, chloride BET HCL betain hydrochloride Betaine (hydrochloride) betaine chloride Betaine Hydrochloride, AR Betaine, hydrochloride betainium chloride carboxymethyl-trimethyl-ammonium chloride Carboxy-N,N,N-trimethylmethanaminium chloride EINECS 209-683-1 Euacid lycine hydrochloride Methanaminium, 1-carboxy-N,N,N-trimethyl-, chloride (1:1) MFCD00011903 Muriat Pluchine

1.3 CAS No.: 590-46-5

1.4 CID: 11545

1.5 EINECS(EC#): 209-683-1

1.6 Molecular Formula: C5H12ClNO2 (isomer)

1.7 Inchi: InChI=1S/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H

1.8 InChkey: HOPSCVCBEOCPJZ-UHFFFAOYSA-N

1.9 Canonical Smiles: C[N+](C)(C)CC(=O)O.[Cl-]

1.10 Isomers Smiles: C[N+](C)(C)CC(=O)O.[Cl-]

2. Properties

2.1 Density: 1

2.1 Melting point: 241-242℃

2.1 Precise Quality: 153.05600

2.1 PSA: 37.30000

2.1 logP: -3.21880

2.1 Solubility: 64.7 g/100 mL (25 oC)

2.2 Appearance: colorless to white crystals

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: colorless to white crystals

2.5 Color/Form: White cryst.

2.6 PH: 1 (50g/l, H2O, 20℃)

2.7 Water Solubility: H2O: 64.7 g/100 mL (25 oC)

2.8 Spectral Properties: IR: 479 (Sadtler Research Laboratories IR grating collection)
MASS: 33359 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version); 8 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)

2.9 Stability: Stable under normal temperatures and pressures.

2.10 StorageTemp: room temp

3. Use and Manufacturing

3.1 Methods of Manufacturing: To the reaction flask, 335 g (2 mol) of betaine methyl ester hydrochloride was added, and 350 g of water and 5 g (1.5percent) of self-developed Ti-SiO363 g (2 mol) of betaine ethyl ester hydrochloride was added to the reaction flask, and 500 g of water and 10 g (2.75percent) of theself-developed Ti-SiOTo the reaction flask was added 420 (2 mol) g of betaine butyl ester hydrochloride, and 838 g of water and 12.6 g (3percent) of self-developed Ti-SiO

3.2 Purification Methods: Recrystallise the salt from EtOH. Its solubility at 25o is 65% in H2O, and 5% in EtOH. [Edsall J Am Chem Soc 66 1767 1943, Kuhn & Ruelius Chem Ber 83 420 1950, Beilstein 4 III 1127, IV 2369.]

3.3 Usage: Betaine hydrochloride can be used as antiarteriosclerotic, hypolipaemic, hepatoprotectant.

4. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi; Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R36

4.1 Safety Statements: S24/25

4.1 Exposure Standards and Regulations: The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription drug products, incl betaine hydrochloride, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act. /Betaine hydrochloride/
Drug products containing certain active ingredients offered over-the-counter (OTC) for certain uses. A number of active ingredients have been present in OTC drug products for various uses, as described below. However, based on evidence currently available, there are inadequate data to establish general recognition of the safety and effectiveness of these ingredients for the specified uses: betaine hydrochloride is included in digestive aid drug products. /Betaine hydrochloride/

4.2 Octanol/Water Partition Coefficient: log Kow = -4.9 (est)

4.3 Hazard Declaration: H319

4.3 DisposalMethods: SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

4.4 RIDADR: 25kgs

4.4 Caution Statement: P305 + P351 + P338

4.4 Formulations/Preparations: Oral: For solution: 1 g/level scoopful Cystadane, (Orphan Medical)
Oral: 1 gram per 1.7 mL of powder (one scoopful) (Rx) (Cystadane).
Cystadane (betaine anhydrous for oral solution)
Betaine, in the form of a white, granular, hygroscopic powder referred to as anhydrous betaine ...

4.5 WGK Germany: 3

4.5 RTECS: BP3136000

4.5 Report

The IUPAC name of this chemical is?carboxymethyl(trimethyl)azanium chloride. With the?CAS registry number 590-46-5,?it is also named as Betaine hydrochloride.?The product's categorie is quaternary ammonium compound. It is?colorless to white crystal?which is soluble in water and?ethanol, almost insoluble in chloroform and ether. In addition, this chemical should be stored in the cool and dry place.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: -3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.65; (4)ACD/LogD (pH 7.4): -2.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.61; (8)ACD/KOC (pH 7.4): 1.61; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Rotatable Bond Count: 2; (13)Exact Mass: 153.055656; (14)MonoIsotopic Mass: 153.055656; (15)Topological Polar Surface Area: 37.3; (16)Heavy Atom Count: 9; (17)Complexity: 93.1.

Uses of (Carboxymethyl)trimethylammonium chloride: It is a kind of betaine?which is used as efficient animal growth promoters. It is also used as food and feed additives. Additionally, this chemical is used?as gastrointestinal function regulator in?pharmaceutical grade.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed.?And it is also irritating to eyes, respiratory system and skin, so people should avoid contact with skin and eyes.?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(O)C[N+](C)(C)C
2.?InChI:InChI=1/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
3. InChIKey:HOPSCVCBEOCPJZ-UHFFFAOYAG

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	subcutaneous	8gm/kg (8000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: FLUID INTAKE LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Acta Biologica et Medica Germanica. Vol. 3, Pg. 28, 1959. ?

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4.6 Specification

The IUPAC name of this chemical is?carboxymethyl(trimethyl)azanium chloride. With the?CAS registry number 590-46-5,?it is also named as Betaine hydrochloride.?The product's categorie is quaternary ammonium compound. It is?colorless to white crystal?which is soluble in water and?ethanol, almost insoluble in chloroform and ether. In addition, this chemical should be stored in the cool and dry place.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: -3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.65; (4)ACD/LogD (pH 7.4): -2.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.61; (8)ACD/KOC (pH 7.4): 1.61; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Rotatable Bond Count: 2; (13)Exact Mass: 153.055656; (14)MonoIsotopic Mass: 153.055656; (15)Topological Polar Surface Area: 37.3; (16)Heavy Atom Count: 9; (17)Complexity: 93.1.

Uses of (Carboxymethyl)trimethylammonium chloride: It is a kind of betaine?which is used as efficient animal growth promoters. It is also used as food and feed additives. Additionally, this chemical is used?as gastrointestinal function regulator in?pharmaceutical grade.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed.?And it is also irritating to eyes, respiratory system and skin, so people should avoid contact with skin and eyes.?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(O)C[N+](C)(C)C
2.?InChI:InChI=1/C5H11NO2.ClH/c1-6(2,3)4-5(7)8;/h4H2,1-3H3;1H
3. InChIKey:HOPSCVCBEOCPJZ-UHFFFAOYAG

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	subcutaneous	8gm/kg (8000mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: FLUID INTAKE LUNGS, THORAX, OR RESPIRATION: CYANOSIS	Acta Biologica et Medica Germanica. Vol. 3, Pg. 28, 1959. ?

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

7. Synthesis Route

590-46-5Total: 7 Synthesis Route

616-34-2 12 Suppliers

590-46-5 339 Suppliers

Literatures:
DE269751 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 11, p. 119
Yield: null

116826-69-8

590-46-5 339 Suppliers

Literatures:
Yamanaka, Hiroki; Yamashita, Seiji; Fukunishi, Koushi; Kuwabara, Masaki; Ishihara, Takashi; Nomura, Mototeru Journal of Fluorine Chemistry, 1991 , vol. 52, # 2 p. 185 - 194
Yield: ~95%

128229-01-6

590-46-5 339 Suppliers

Literatures:
Journal of Fluorine Chemistry, , vol. 52, # 2 p. 185 - 194
Yield: null

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8. Precursor and Product

precursor:

616-34-2

116826-71-2

116826-69-8

128229-01-6

75-50-3

128229-02-7

product :

53684-57-4

124-38-9

52132-48-6

75-57-0

9. Other Information

9.0 Storage Conditions: To the reaction flask, 335 g (2 mol) of betaine methyl ester hydrochloride was added, and 350 g of water and 5 g (1.5percent) of self-developed Ti-SiO363 g (2 mol) of betaine ethyl ester hydrochloride was added to the reaction flask, and 500 g of water and 10 g (2.75percent) of theself-developed Ti-SiOTo the reaction flask was added 420 (2 mol) g of betaine butyl ester hydrochloride, and 838 g of water and 12.6 g (3percent) of self-developed Ti-SiO

9.1 Collision Cross Section: 122.5 ?2 [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards]

9.2 Mesh: Endogenous factors or drugs that increase the transport and metabolism of LIPIDS including the synthesis of LIPOPROTEINS by the LIVER and their uptake by extrahepatic tissues. (See all compounds classified as Lipotropic Agents.)|Drugs used for their effects on the gastrointestinal system, as to control gastric acidity, regulate gastrointestinal motility and water flow, and improve digestion. (See all compounds classified as Gastrointestinal Agents.)

9.3 Mesh Entry Terms: Acidin Pepsin

9.4 Manufacturing Info: Methanaminium, 1-carboxy-N,N,N-trimethyl-, chloride (1:1): ACTIVE

9.5 Use Classification: Human drugs -> Cystadane -> EMA Drug Category|Other alimentary tract and metabolism products -> Human pharmacotherapeutic group|Human Drugs -> FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book) -> Active Ingredients

9.6 Usage: Betaine hydrochloride is a naturally occurring compound that has been of interest for its role in osmoregulation. As a drug, it has been used as a source of hydrochloric acid in the treatment of hypochlorhydria. Betaine has also been used in the treatment of liver disorders, for hyperkalemia, for homocystinuria and for gastrointestinal disturbances.

9.7 Merck: 14,1179

9.8 BRN: 3916181

9.9 Description: Betaine hydrochloride is a vitamin-like substance that is a source of hydrochloric acid and aids the production of stomach acid. Gastric acid also helps protect the gastrointestinal tract from harmful bacteria. A normal level of gastric acid in the stomach—100,000-1,000,000 times more acidic than water—is sufficient to destroy bacteria, but some people produce deficient amounts of stomach acid, a condition that may lead to bacterial and parasitic infections of the intestines.

One study showed that fasting people with normal gastric acid levels in the stomach had almost no bacteria in the small in- testine, while individuals with low levels of hydrochloric acid had some bacterial colonization in the stomach.Betaine hydrochloride is therefore recommended by some medical practitioners to sustain a healthy and normal production of stomach acid, especially to those that suffer from disorders such as allergies and asthma.
Betaine hydrochloride is a synthesized chemical, and is not obtained from any plant or animal source. Gastric acid is produced by stomach cells, and is not available from any food source. Occasionally, betaine (C5H11NO2 )is recommended to reduce blood levels of homocysteine, which is associated with heart disease. This form of betaine is different from betaine hydrochlo- ride, and is available only with a doctor’s prescription.

9.10 Chemical Properties: colorless to white crystals

9.11 Uses: Betaine hydrochloride can be used as antiarteriosclerotic, hypolipaemic, hepatoprotectant.

9.12 Uses: antiprotozoal, coccidiostat

9.13 Uses: Betaine is used as gastric acidifier.naturopaths have long held that low stomach acid is a widespread problem that interferes with the digestion and absorption of nutrients. Betaine hydrochloride is one of the most common recommendations for this condi- tion. It helps make some minerals and other nutrients more absorbable, and may be especially helpful with nu- tritional supplements, which are often taken in tablets or capsules that may not be easily digested.

9.14 Indications: Betaine hydrochloride may be used as a lipotropic. Lipotropics aid in preventing the accumulation of fat in the liver, and usually help in the detoxification of metabolic wastes and toxins. They may be used to help with weight loss.
Betaine hydrochloride has been used as a source of hydrochloric acid in the treatment of hypochlorhydria, a condition in which an abnormally low amount of hydrochloric acid is in the stomach. It has been used in preparations for the treatment of liver disorders, hypokalaemia (abnormally low levels of potassium in the blood), CO2 production in double contrast radiography, and high homocysteine. Betaine hydrochloride has also been used to treat tic douloreux (a condition which involves spasmodic pain along the course of a facial nerve), cystinuria (a hereditary defect that results in recurrent kidney stone formation), and vitiligo (a condition that is characterized by milky-white patches on otherwise normal skin).

9.15 Biological Functions: Betaine hydrochloride and pepsin are naturally occurring gastric-juice components that render nutrients available for absorption and biological acitivity. Specifically, Betaine hydrochloride is an acidic form of betaine, which promotes optimal gastric lumen acidity and pepsin is a protein-digesting enzyme that catalyzes the splitting of peptide bonds.
Betaine HCl is an excellent source of hydrochloric acid, also known as stomach acid. Supplementing with betaine HCl can be very beneficial, as insufficient production of hydrochloric acid is fairly widespread and often overlooked. Certain situations, such as normal aging, can decrease the body’s natural production of HCl.

9.16 General Description: Betaine?(trimethyl glycine) is an osmoprotectant, which is highly effective than proline. It is formed in from?choline. Betaine?is usually present in grains, spinach, beets,?broccoli, shellfish and marine algae.

10. Computational chemical data

Molecular Weight: 153.606g/mol
Molecular Formula: C₅H₁₂ClNO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 153.0556563
Monoisotopic Mass: 153.0556563
Complexity: 93.1
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 37.3
Heavy Atom Count: 9
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: AAADccBiMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAAAADBgAQCCAMAAgAIAACQCAAAAAAAAAAAAACIAAACAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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