CAS No.51-84-3,(2-acetoxyethyl)trimethylammonium Suppliers

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Basic Information

Molecular Structure:
CAS No.:	51-84-3
Name:	(2-acetoxyethyl)trimethylammonium
Article Data:	19

Formula:	C7H16 N O2
Molecular Weight:	146.21
Synonyms:	Cholineacetate (ester) (8CI); Choline, acetate (7CI); ACh; Acetyl choline ion;Acetylcholine; Acetylcholine cation; Acetylcholinium; Choline, acetyl-
Density:	g/cm³
Boiling Point:	°Cat760mmHg
Flash Point:	°C
Safety:	Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NO_x. See also CHOLINE and ESTERS.
PSA:	26.30000
LogP:	0.25570

Synthetic route

: 123-41-1
cholin hydroxide

: 64-19-7
acetic acid

: 51-84-3
acetylcholine

Conditions

Conditions	Yield
in Gegenwart eines Enzyms aus Schweineduenndarm-Presssaft;
In water at 20℃; for 24h;

: 1421-89-2
2-(dimethylamino)ethyl acetate

: 24400-13-3
dimethyliodonium

A: 51-84-3
acetylcholine

B: 74-88-4
methyl iodide

Conditions

Conditions	Yield
at 25.85℃; Rate constant;

...Expand

: 74-88-4
methyl iodide

acetic acid-<2-dimethyl-amino-ethyl ester>: acetic acid-<2-dimethyl-amino-ethyl ester>

: 51-84-3
acetylcholine

Conditions

Conditions	Yield
With diethyl ether Salze des O-Acetyl-cholins;

choline acetate: choline acetate

: 51-84-3
acetylcholine

Conditions

Conditions	Yield
at 100℃;

: 127-17-3
2-oxo-propionic acid

choline acetate: choline acetate

: 51-84-3
acetylcholine

Conditions

Conditions	Yield
With lead(IV) acetate; acetic acid at 20℃;

: 51-84-3
acetylcholine

: 107-43-7
betaine

Conditions

Conditions	Yield
With potassium permanganate; sulfuric acid

: 51-84-3
acetylcholine

: 123-41-1
cholin hydroxide

Conditions

Conditions	Yield
bei der Spaltung durch ein im Presssaft aus Schweineduenndarm enthaltenes Enzym;

: 51-84-3
acetylcholine

A: 62-49-7
choline

B: 64-19-7
acetic acid

Conditions

Conditions	Yield
Hydrolysis;
With water; acetylcholinesterase In acetonitrile Inert atmosphere; Enzymatic reaction;

: 51-84-3
acetylcholine

: 7722-84-1
dihydrogen peroxide

: 92-87-5
p,p'-diaminobiphenyl

: 1211-40-1
4-amino-4'-nitrobiphenyl

Conditions

Conditions	Yield
in alkal.Loesung;

...Expand

: 51-84-3
acetylcholine

: 62-49-7
choline

Conditions

Conditions	Yield
With acetylcholinesterase Enzyme kinetics;
With acetylcholinesterase In aq. buffer at 37℃; pH=9; Temperature; pH-value; Concentration; Enzymatic reaction;
With immobilized acetylcholinesterase Kinetics; Flow reactor; Enzymatic reaction;
With water In aq. phosphate buffer; dimethyl sulfoxide Kinetics; Catalytic behavior; Reagent/catalyst;
With acetylcholine esterase In aq. buffer at 37℃; Enzymatic reaction;

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Chemistry

Molecular Structure of Choline acetate (ester) (CAS NO. 51-84-3):

EINECS: 200-128-9
IUPAC Name: 2-Acetyloxyethyl(trimethyl)azanium
Molecular Formula: C₇H₁₆NO₂⁺Molecular Weight: 146.207440 g/mol
XLogP3-AA: 0.2
H-Bond Donor: 0
H-Bond Acceptor: 2
Freely Rotating Bonds: 4
Canonical SMILES: CC(=O)OCC[N+](C)(C)C
InChI: InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
InChIKey: OIPILFWXSMYKGL-UHFFFAOYSA-N
Polar Surface Area: 26.3 Å²
Water Solubility: 1e+006 mg/L at 25 °C
BRN: 1764436

Toxicity Data With Reference

1.	scu-rat LD50:250 mg/kg	27ZIAQ Drug Dosages in Laboratory Animals-A Handbook C.D. Barnes andL.G. Eltherington,Berkeley, CA.: Univ. of California Press,1973,29.
2.	ivn-rat LD50:22 mg/kg	JPETAB Journal of Pharmacology and Experimental Therapeutics. 58 (1936),337.
3.	orl-mus LD50:3000 mg/kg	JPETAB Journal of Pharmacology and Experimental Therapeutics. 58 (1936),337.
4.	ipr-mus LD50:170 mg/kg	AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. 192 (1971),88.
5.	scu-mus LD50:170 mg/kg	JPETAB Journal of Pharmacology and Experimental Therapeutics. 58 (1936),337.
6.	ivn-mus LD50:11 mg/kg	ATXKA8 Archiv fuer Toxikologie. 29 (1972),39.
7.	ivn-rbt LD50:300 µg/kg	27ZIAQ Drug Dosages in Laboratory Animals-A Handbook C.D. Barnes andL.G. Eltherington,Berkeley, CA.: Univ. of California Press,1973,39.

Safety Profile

Safety Information of Choline acetate (ester) (CAS NO. 51-84-3):
RIDADR: 1760
HazardClass: 8
PackingGroup: II
Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of NO_x. See also CHOLINE and ESTERS.

Specification

Choline acetate (ester) with cas registry number of 51-84-3 is also called for (2-Acetoxyethyl)trimethylammonium ; 2-(Acetyloxy)-N,N,N-trimethylethanaminium ; 4-04-00-01446 (Beilstein Handbook Reference) ; ACh ; Acetyl choline cation ; Acetyl choline ion ; Acetylcholine ; Acetylcholinum ; Choline acetate ; Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl- ; Ethanaminium, 2-(acetyloxy)-N,N,N-trimethyl- (9CI) ; UNII-N9YNS0M02X .