{2-[(3-bromopropanoyl)oxy]ethyl}trimethylazanium chloride

• ChemBase编号: 163738
• 分子式: C8H17BrClNO2
• 平均质量: 274.58308
• 单一同位素质量: 273.01311847
• SMILES: BrCCC(=O)OCC[N+](C)(C)C.[Cl-]
• Canonical SMILES: BrCCC(=O)OCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C8H17BrNO2.ClH/c1-10(2,3)6-7-12-8(11)4-5-9;/h4-7H2,1-3H3;1H/q+1;/p-1
• InChIKey: AKSHSOYSOPTAKR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: {2-[(3-bromopropanoyl)oxy]ethyl}trimethylazanium chloride
• IUPAC传统名: {2-[(3-bromopropanoyl)oxy]ethyl}trimethylazanium chloride
• 别名: 2-(3-Bromo-1-oxopropoxy)-N,N,N-trimethyl-ethanaminium Chloride; 2-Carboxyethyl-bromo-choline Ester, Chloride Salt

登记号

• CAS号: 1219417-69-2
• PubChem SID: 162257873
• PubChem CID: 71314539

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -3.261292
• LogD (pH = 7.4): -3.261292
• Log P: -3.261292
• 摩尔折射率: 63.7816 cm^3
• 极化性: 20.501505 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethanol; Methanol; Water
• 外观: Off-White Solid
• 熔点: 65-72°C