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| CAS No.: | 62-49-7 |
|---|---|
| Name: | CHOLINE |
| Molecular Structure: | |
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| 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 |
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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](/UserFilesUpload/Uses of Choline.jpeg)
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) | Effect | 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. |