(2-hydroxyethyl)trimethylazanium

• ChemBase编号: 9
• 分子式: C5H14NO+
• 平均质量: 104.17076
• 单一同位素质量: 104.10753907
• SMILES: OCC[N+](C)(C)C
• Canonical SMILES: OCC[N+](C)(C)C
• InChI: InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
• InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-hydroxyethyl)trimethylazanium
• IUPAC传统名: choline
• 别名: (2-Hydroxyethyl)trimethylammonium; 2-Hydroxy-N,N,N-trimethylethanaminium; Bilineurine; Choline cation; Choline ion; Cholinum; Choline

登记号

• CAS号: 62–49–7; 62-49-7
• EC号: 200–655–4
• Beilstein号: 1736748
• PubChem SID: 160963472; 46508132
• PubChem CID: 6209; 305
• CHEBI ID: 15354
• CHEMBL: 920
• Chemspider ID: 299
• DrugBank ID: DB00122
• Gmelin ID: 324597
• KEGG ID: C00114
• 美国药典/FDA物质标识码: N91BDP6H0X
• 维基百科标题: Choline

理论计算性质

JChem

• Acid pKa: 13.968714
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -4.662269
• LogD (pH = 7.4): -4.6622667
• Log P: -4.662269
• 摩尔折射率: 42.194 cm^3
• 极化性: 12.021414 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -3.59
• LOG S: -1.59
• 溶解度: 3.61e+00 g/l

分子性质

理化性质

• 溶解度: Soluble
• 沸点: 305°C
• 密度: 1.09 g/ml

安全信息

• 安全公开号: R

详细说明

DrugBank - DB00122

• Drug Groups: approved; nutraceutical
• Description: 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. [PubChem]
• Indication: For nutritional supplementation, also for treating dietary shortage or imbalance
• Pharmacology: This compound is needed for good nerve conduction throughout the CNS (central nervous system) as it is a precursor to acetylcholine (ACh). Choline is also needed for gallbladder regulation, liver function and lecithin (a key lipid) formation. Choline also aids in fat and cholesterol metabolism and prevents excessive fat build up in the liver. Choline has been used to mitigate the effects of Parkinsonism and tardive dyskinesia. Choline deficiencies may result in excessive build-up of fat in the liver, high blood pressure, gastric ulcers, kidney and liver dysfunction and stunted growth.
• Toxicity: Oral rat LD₅₀: 3400 mg/kg
• Affected Organisms: Humans and other mammals
• External Links: Wikipedia; PDRhealth