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Betaine

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Name

Betaine

EINECS 203-490-6
CAS No. 107-43-7 Density 1.00 g/mL at 20 °C
PSA 40.13000 LogP -1.55750
Solubility 160 g/100 mL in water Melting Point 301-305 °C (dec.)
Formula C5H11NO2 Boiling Point 218.95°C (rough estimate)
Molecular Weight 117.15 Flash Point
Transport Information 25kgs Appearance white cryst. powder
Safety 24/25-36-26 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 107-43-7 (Betaine) Hazard Symbols HarmfulXn
Synonyms

glycine betaine;Trimethylaminoacetate;trimethylammonioacetate;(Carboxymethyl)trimethylammonium hydroxide inner salt;2-trimethylammonioacetate;methanaminium, carboxy-N,N,N-trimethyl-, inner salt;Greenstim;FinnStim;Glycine, trimethylbetaine;(trimethylammoniumyl)acetate;alpha-Earleine;2-(Trimethylammonio)ethanoic acid, hydroxide, inner salt;Aquadew AN 100;Trimethylglycocoll;trimethylglycocoll anhydride;Loramine AMB-13;Trimethylglycine(betaine);Methanaminium, 1-carboxy-N,N,N-trimethyl-, hydroxide, inner salt;Trimethylaminoacetic acid;Methanaminium, 1-carboxy-N,N, N-trimethyl-, hydroxide, inner salt;Methanaminium, 1-carboxy-N,N,N-trimethyl-, inner salt (9CI);Betaine Anhydrous Feed Grade;Trimethyl Glycine;Betaine; Trimethylammonioacetate;Lycium Chinense Extract Powder;wolfberry;

 

Betaine Synthetic route

67-48-1

choline chloride

107-43-7

betaine

Conditions
ConditionsYield
With sodium hypochlorite; sodium chlorite; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical In acetonitrile for 10h; Solvent;90.1%
With choline oxidase; oxygen; pyrophosphoric acid at 25℃; pH=6.5; Enzyme kinetics; Further Variations:; Temperatures; pH-values;
With choline oxidase; oxygen In aq. phosphate buffer at 37℃; for 312h; Enzymatic reaction;
With choline oxidase; oxygen
60-29-7

diethyl ether

56-40-6

glycine

107-43-7

betaine

Conditions
ConditionsYield
bei Gegenwart von Wasser;
56-40-6

glycine

107-43-7

betaine

Conditions
ConditionsYield
intermediaere Bildung von Glycin-methylester;
With diethyl ether; water
74-87-3

methylene chloride

7148-06-3

N,N-dimethylglycine methyl ester

107-43-7

betaine

Conditions
ConditionsYield
With benzene Man erhitzt im geschlossenen Gefaess auf ca. 90grad und verseift den ausgeschiedenen Betainester mit verd. Salzsaeure im geschlossenen Gefaess bei 100-150grad;
80-68-2

DL-threonine

623-11-0

1-methyl-4-nitrosobenzene

107-43-7

betaine

Conditions
ConditionsYield
bei der Methylierung;
4385-04-0

N,N-dimethylhexylamine

7748-25-6

potassium chloroacetate

107-43-7

betaine

Conditions
ConditionsYield
at 80 - 90℃;
62-49-7

choline

107-43-7

betaine

Conditions
ConditionsYield
With alkali durch Einwirkung von Leber- und Nieren-Praeparaten unter aeroben Bedingungen;
With potassium permanganate; sulfuric acid
With sulfuric acid; permanganate(VII) ion
With choline dehydrogenase Enzymatic reaction;
With choline oxidase
7148-06-3

N,N-dimethylglycine methyl ester

107-43-7

betaine

Conditions
ConditionsYield
at 170 - 200℃; in geschlossenem Rohr;
7418-61-3

betaine aldehyde

107-43-7

betaine

Conditions
ConditionsYield
With alkali durch Einwirkung von Leber- und Nieren-Praeparaten unter aeroben Bedingungen;
51-84-3

acetylcholine

107-43-7

betaine

Conditions
ConditionsYield
With potassium permanganate; sulfuric acid
74-87-3

methylene chloride

96-34-4

methyl chloroacetate

124-40-3

dimethyl amine

107-43-7

betaine

Conditions
ConditionsYield
With benzene Man erhitzt im geschlossenen Gefaess auf ca. 90grad und verseift den ausgeschiedenen Betainester mit verd. Salzsaeure im geschlossenen Gefaess bei 100-150grad;
105-39-5

chloroacetic acid ethyl ester

75-50-3

trimethylamine

107-43-7

betaine

79-11-8

chloroacetic acid

75-50-3

trimethylamine

107-43-7

betaine

56-40-6

glycine

107-43-7

betaine

Conditions
ConditionsYield
mit Weizenkeimlingen;
mit Weizenkeimlingen; ueber den Verlauf dieser Reaktion;
623-11-0

1-methyl-4-nitrosobenzene

77-78-1

dimethyl sulfate

107-43-7

betaine

80-68-2

DL-threonine

77-78-1

dimethyl sulfate

107-43-7

betaine

Conditions
ConditionsYield
With sodium hydroxide
623-11-0

1-methyl-4-nitrosobenzene

77-78-1

dimethyl sulfate

A

107-43-7

betaine

(+/-)-erythro-2-trimethylammonio-3-methoxy-glutaric acid-betaine

Conditions
ConditionsYield
at 50℃;
77-78-1

dimethyl sulfate

A

107-43-7

betaine

(+/-)-erythro-2-trimethylammonio-3-methoxy-glutaric acid-betaine

Conditions
ConditionsYield
With sodium hydroxide at 50℃;
107-97-1

sarcosine

74-88-4

methyl iodide

A

107-43-7

betaine

B

22041-26-5

betain methyl ester iodide

Conditions
ConditionsYield
at 160℃;
36701-37-8

silver(I) glycinate

74-88-4

methyl iodide

107-43-7

betaine

Ethoxycarbonylmethyl-trimethyl-ammonium; hydroxide

107-43-7

betaine

Conditions
ConditionsYield
In water at 50 - 70℃;
3032-10-8

(carboxymethyl)trimethylammonium chloride methyl ester

A

67-56-1

methanol

B

107-43-7

betaine

Conditions
ConditionsYield
With sodium hydroxide; lithium chloride In water at 25℃; Rate constant; other salts, MTACl or CTACl wer used;
3032-11-9

N-<(ethoxycarbonyl)methyl>trimethylammonium chloride

107-43-7

betaine

Conditions
ConditionsYield
With sodium hydroxide In water at 18℃; Rate constant; Thermodynamic data; var. temps., var. solvents; ΔH(activ.), ΔS(activ.), (δΔHS1->S2), ΔHS;
60-29-7

diethyl ether

56-40-6

glycine

107-43-7

betaine

Conditions
ConditionsYield
b.Behand.mit ueberschuess.Diazomethan entstehen entsprech.Betaine;analoge Reakt.mit Aminosaeuren,die in wss.Loesung als Zwitterionen vorliegen;
56-40-6

glycine

74-88-4

methyl iodide

methanol.alkali

methanol.alkali

107-43-7

betaine

461-06-3

CARNITINE

KMnO4

KMnO4

aqueous H2SO4

aqueous H2SO4

107-43-7

betaine

7418-61-3

betaine aldehyde

silver oxide

silver oxide

107-43-7

betaine

6027-13-0

L-homocysteine

A

4727-41-7

dimethylsulfonioacetate

B

107-43-7

betaine

C

3-dimethylsulfonio-proionoic acid betaine

3-dimethylsulfonio-proionoic acid betaine

Conditions
ConditionsYield
ueber die Methylierung in Gegenwart von Transmethylase-Praeparaten aus Leber und Niere unter anaeroben Bedingungen;
107-43-7

betaine

99-73-0

para-bromophenacyl bromide

[2-(4-bromo-phenyl)-2-oxo-ethoxycarbonylmethyl]-trimethyl-ammonium

Conditions
ConditionsYield
With potassium dihydrogenphosphate; 18-crown-6 ether In acetonitrile at 90℃; for 0.5h;100%
107-43-7

betaine

C21H30O2*C5H11NO2

Conditions
ConditionsYield
for 0.75h;100%
In n-heptane at 20℃; for 15h; Solvent; Temperature; Inert atmosphere;50%
107-43-7

betaine

nicotinic acid riboside 5'-monophosphate

1-carboxy-N,N,N-trimethylmethanaminium 1-((2R,3R,4S,5R)-5-(((hydrogenphosphonato)oxy)methyl)-3,4-dihydroxytetrahydrofuran-2-yl)pyridin-1-ium-3-carboxylate

Conditions
ConditionsYield
In water at 10℃; for 0.166667h;100%
32819-50-4

trifluoro-N-(fluorosulfonyl)methanesulfonylamide

107-43-7

betaine

trimethylglycinium (fluorosulfonyl)(trifluoromethylsulfonyl)imide

Conditions
ConditionsYield
at 20 - 70℃; for 0.5h; Temperature; Inert atmosphere;99.5%
107-43-7

betaine

trimethylglycinium bis(fluorosulfonyl)imide

Conditions
ConditionsYield
With bis(fluorosulfonyl)amide In water at 40℃; for 0.5h; Temperature; Concentration;99%
107-43-7

betaine

112-82-3

hexadecanyl bromide

(2-hexadecyloxy-2-oxoethyl)trimethylammonium bromide

Conditions
ConditionsYield
In acetonitrile at 80℃; for 72h;99%
In acetonitrile at 80℃; Green chemistry;91%
107-43-7

betaine

112-89-0

1-Bromooctadecane

(2-octadecyloxy-2-oxoethyl)trimethylammonium bromide

Conditions
ConditionsYield
In acetonitrile at 80℃; for 72h;99%
In acetonitrile at 80℃; Green chemistry;88%
107-43-7

betaine

70-11-1

α-bromoacetophenone

Trimethylammoniumessigsaeurebetain-phenacylester-bromid

Conditions
ConditionsYield
In ethanol at 40℃; for 24h;97%
107-43-7

betaine

590-17-0

cyanomethyl bromide

A

60379-56-8

Trimethylammoniumessigsaeurebetain-ethylester-bromid

B

107-16-4

glycolonitrile

Conditions
ConditionsYield
In ethanol at 40℃; for 72h; Yields of byproduct given;A 97%
B n/a
107-43-7

betaine

1094-61-7

nicotinamide mononucleotide

1-carboxy-N,N,N-trimethylmethanaminium ((2R,35,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate

Conditions
ConditionsYield
In water at 10℃; for 0.166667h;97%
112-29-8

1-bromo dodecane

107-43-7

betaine

(2-decyloxy-2-oxoethyl)trimethylammonium bromide

Conditions
ConditionsYield
In acetonitrile at 80℃; for 16h;97%
In acetonitrile at 80℃; Green chemistry;92%
81-25-4

cholic acid

107-43-7

betaine

betainium cholate

Conditions
ConditionsYield
In ethanol at 25℃; for 0.5h;97%
526-95-4

gluconic acid

107-43-7

betaine

betainium D-gluconate

Conditions
ConditionsYield
In ethanol at 25℃; for 0.5h;97%
112-71-0

1-Bromotetradecane

107-43-7

betaine

(2-tetradecyloxy-2-oxoethyl)trimethylammonium bromide

Conditions
ConditionsYield
In acetonitrile at 80℃; for 24h;96%
In acetonitrile at 80℃; Green chemistry;90%
111-83-1

1-bromo-octane

107-43-7

betaine

(2-octyloxy-2-oxoethyl)trimethylammonium bromide

Conditions
ConditionsYield
In acetonitrile at 80℃; for 16h;96%
In acetonitrile at 80℃; Green chemistry;94%
107-43-7

betaine

1-carboxy-N,N,N-trimethylmethanaminium hydrogenosulfate

Conditions
ConditionsYield
With sulfuric acid at 20℃; for 0.333333h;95%
With sulfuric acid at 60℃;
75-75-2

methanesulfonic acid

107-43-7

betaine

111-27-3

hexan-1-ol

hexylbetainium methanesulfonate

Conditions
ConditionsYield
at 160℃; for 25h; Dean-Stark; Green chemistry;95%
109-65-9

1-bromo-butane

107-43-7

betaine

butoxycarbonylmethyl-trimethyl-ammonium; bromide

Conditions
ConditionsYield
In acetonitrile at 80℃; Green chemistry;95%
In acetonitrile at 100℃; for 24h;
107-43-7

betaine

104-15-4

toluene-4-sulfonic acid

1-carboxy-N,N,N-trimethylmethanaminium p-toluenesulfonate

Conditions
ConditionsYield
at 20℃; for 0.333333h;95%
75-75-2

methanesulfonic acid

107-43-7

betaine

1-carboxy-N,N,N-trimethylmethanaminium methanesulfonate

Conditions
ConditionsYield
at 20℃; for 0.333333h;95%
1493-13-6

trifluorormethanesulfonic acid

107-43-7

betaine

1-carboxy-N,N,N-trimethylmethanaminium trifuoromethanesulfonate

Conditions
ConditionsYield
at 20℃; for 0.333333h;95%
107-43-7

betaine

143-15-7

1-dodecylbromide

(2-dodecyloxy-2-oxoethyl)trimethylammonium bromide

Conditions
ConditionsYield
In acetonitrile at 80℃; Green chemistry;95%
In acetonitrile at 80℃; for 24h;95%
110-53-2

1-Bromopentane

107-43-7

betaine

C10H22NO2(1+)*Br(1-)

Conditions
ConditionsYield
In acetonitrile at 80℃; Green chemistry;95%
107-43-7

betaine

98-79-3

L-Pyroglutamic acid

betainium L-pyroglutamate

Conditions
ConditionsYield
In ethanol at 25℃; for 0.5h;95%
298-07-7

Bis(2-ethylhexyl)phosphoric acid

107-43-7

betaine

betainium bis(2-ethylhexyl)phosphate

Conditions
ConditionsYield
In ethanol at 25℃; for 0.5h;94%
530-57-4

3,5-dimethoxy-4-hydroxybenzoic acid

107-43-7

betaine

betaine syringate

Conditions
ConditionsYield
In methanol at 50℃; for 12h; Inert atmosphere;93.51%
149-91-7

3,4,5-trihydroxybenzoic acid

107-43-7

betaine

betaine gallate

Conditions
ConditionsYield
In methanol at 60℃; for 12h; Inert atmosphere;93.32%
121-34-6

3-methoxy-4-hydroxybenzoic acid

107-43-7

betaine

betaine vanillate

Conditions
ConditionsYield
In methanol at 65℃; for 12h; Inert atmosphere;93.23%
75-75-2

methanesulfonic acid

112-72-1

1-Tetradecanol

107-43-7

betaine

tetradecylbetainium methanesulfonate

Conditions
ConditionsYield
at 130 - 140℃; under 37.5038 - 75.0075 Torr; for 8h; Green chemistry;93%
111-25-1

1-bromo-hexane

107-43-7

betaine

C11H24NO2(1+)*Br(1-)

Conditions
ConditionsYield
In acetonitrile at 100℃; for 24h;93%
In acetonitrile at 80℃; Green chemistry;89%

Betaine Specification

The Betaine, with the CAS registry number 107-43-7,is also known as Methanaminium; Trimethylammonioacetate. It belongs to the product categories of Molecular Biology Reagents;PCR Reaction Components;PCR/Amplification. This chemical's molecular formula is C5H11NO2 and molecular weight is 117.15.Its EINECS number is 203-490-6. What's more,Its systematic name is Betaine. It is a white crystal powder which is stable, hygroscopic and incompatible with strong oxidizing agents.It is a naturally occurring compound that has been of interest for its role in osmoregulation. As a drug, betaine hydrochloride 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. Betaine can be used to treat high homocysteine levels. Its alkylated derivates are used as quaternary ammonium zwitterionic surfactants.

Physical properties about Betaine are:
(1)ACD/LogP:  -3.228; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  -2.63; (4)ACD/LogD (pH 7.4):  -2.63; (5)ACD/BCF (pH 5.5):  1.00; (6)ACD/BCF (pH 7.4):  1.00; (7)ACD/KOC (pH 5.5):  1.66; (8)ACD/KOC (pH 7.4):  1.66; (9)#H bond acceptors:  3; (10)#H bond donors:  1; (11)#Freely Rotating Bonds:  2;

You can still convert the following datas into molecular structure:
(1)SMILES:C[N+](C)(C)CC(=O)[O-];
(2)Std. InChI:InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3;
(3)Std. InChIKey:KWIUHFFTVRNATP-UHFFFAOYSA-N.

Safety Information of Betaine:
The Betaine is harmful by inhalation, in contact with skin and if swallowed, and irritating to eyes, respiratory system and skin. When you use it ,you should avoid contact with skin and eyes.,and wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

The toxicity data of Betaine are as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 830mg/kg (830mg/kg)   Medicina et Pharmacologia Experimentalis. Vol. 16, Pg. 529, 1967.
 
mouse LD50 subcutaneous 10800mg/kg (10800mg/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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