CAS No.62-49-7,CHOLINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	62-49-7
Name:	CHOLINE
Article Data:	55

Formula:	C₅H₁₄NO
Molecular Weight:	104.172
Synonyms:	Choline(8CI);(2-Hydroxyethyl)trimethylammonium;Bilineurine;Choline cation;Cholineion;Nanoveson C;
EINECS:	200-535-1
Density:	1.09 g/mL at 20 °C
Melting Point:	170-172 °C
Boiling Point:	195.35°C (rough estimate)
Solubility:	Soluble in water and alcohol. Insoluble in ether
Hazard Symbols:	C
Risk Codes:	34
Safety:	26-36/37/39-45
Transport Information:	UN 3286 3/PG 2
PSA:	20.23000
LogP:	-0.31510

Total:28 Page 1 of 1 1

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History

In 1866, Choline (CAS NO.62-49-7) was discovered by Andreas Strecker in 1864 and chemically synthesized.
In 1998 choline was classified as an essential nutrient by the Food and Nutrition Board of the Institute of Medicine (U.S.A.).

Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Choline, with the CAS registry number 62-49-7, is also known as (2-Hydroxyethyl)trimethylammonium. Its EINECS number is 200-535-1. This chemical's molecular formula is C₅H₁₄NO and molecular weight is 104.17. What's more, its systematic name is 2-Hydroxy-N,N,N-trimethylethanaminium. Its classification codes are: (1)Antimetabolites; (2)Central Nervous System Agents; (3)Gastrointestinal Agents; (4)Hypolipidemic Agents; (5)Lipid Regulating Agents; (6)Lipotropic agents; (7)Nootropic agents. This chemical is a basic constituent of lecithin that is found in many plants and animal organs. It is important as a precursor of acetylcholine, as a methyl donor in various metabolic processes, and in lipid metabolism. This substance is a water-soluble essential nutrient. It is usually grouped within the B-complex vitamins. Choline generally refers to the various quaternary ammonium salts.

Physical properties of Choline are: (1)ACD/LogP: -4.141; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4.14; (4)ACD/LogD (pH 7.4): -4.14; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.23 Å².

Uses of Choline: it can be used to produce (2-{[2-(6-amino-purin-9-yl)-ethoxymethyl]-hydroxy-phosphinoyloxy}-ethyl)-trimethyl-ammonium at the ambient temperature. It will need reagent thionyl chloride and solvent dimethylformamide with the reaction time of 16 hours. The yield is about 38%.

Choline can be used to produce (2-{[2-(6-amino-purin-9-yl)-ethoxymethyl]-hydroxy-phosphinoyloxy}-ethyl)-trimethyl-ammonium at the ambient temperature

When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: C[N+](C)(C)CCO
(2)Std. InChI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
(3)Std. InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
cat	LDLo	intravenous	35mg/kg (35mg/kg)	"Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 358, 1948.
cat	LDLo	subcutaneous	150mg/kg (150mg/kg)	"Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
frog	LDLo	subcutaneous	1500mg/kg (1500mg/kg)	"Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
guinea pig	LDLo	intraperitoneal	450mg/kg (450mg/kg)	Proceedings of the Society for Experimental Biology and Medicine. Vol. 85, Pg. 642, 1954.
rabbit	LDLo	intravenous	70mg/kg (70mg/kg)	Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 83, Pg. 481, 1920.
rabbit	LDLo	rectal	460mg/kg (460mg/kg)	Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 83, Pg. 481, 1920.
rabbit	LDLo	subcutaneous	500mg/kg (500mg/kg)	"Structure et Activite Pharmacodyanmique des Medicaments du Systeme Nerveux Vegetatif," Bovet, D., and F. Bovet-Nitti, New York, S. Karger, 1948Vol. -, Pg. 358, 1948.