(2-{[(2R)-2,3-dihydroxypropyl phosphonato]oxy}ethyl)trimethylazanium; dichlorocadmium

• ChemBase编号: 131601
• 分子式: C8H20CdCl2NO6P
• 平均质量: 440.538261
• 单一同位素质量: 440.94388736
• SMILES: C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O.Cl[Cd]Cl
• Canonical SMILES: OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O.Cl[Cd]Cl
• InChI: InChI=1S/C8H20NO6P.Cd.2ClH/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10;;;/h8,10-11H,4-7H2,1-3H3;;2*1H/q;+2;;/p-2/t8-;;;/m1.../s1
• InChIKey: RCOWLNSSDOITMP-VFIYQRISSA-L

名称和登记号

名称

• IUPAC标准名: (2-{[(2R)-2,3-dihydroxypropyl phosphonato]oxy}ethyl)trimethylazanium; dichlorocadmium
• IUPAC传统名: cadmium chloride; α-gpc
• 别名: L-α-Glycerophosphorylcholine 1:1 cadmium chloride adduct from egg yolk; sn-Glycero-3-phosphocholine 1:1 cadmium chloride adduct

登记号

• CAS号: 64681-08-9
• EC号: 265-010-1
• MDL号: MFCD00135660
• Beilstein号: 4936450
• PubChem SID: 162225879; 24873036; 24895329
• PubChem CID: 16213666

理论计算性质

• Acid pKa: 1.8553451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7048078
• LogD (pH = 7.4): -3.7047117
• Log P: -5.7283115
• 摩尔折射率: 68.6823 cm^3
• 极化性: 23.408195 Å^3
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: crystalline

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 45-46-60-61-25-26-48/23/25-50/53
• 安全公开号: 53-28-36/37-45-60-61
• GHS危险品标识: GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H330-H350-H360-H372-H400
• GHS警示性声明: P201-P260-P273-P284-P301 + P310-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ~98%
• Empirical Formula (Hill Notation): C8H20NO6P · CdCl2

详细说明

Sigma Aldrich - G8005

Reconstitution
Can be converted to the free form by passing an aqueous solution through a mixed bed of weakly acidic and weakly basic ion exchange resins (IRC-50 and IRA-68 or equivalents).

Sigma Aldrich - 50035

Other Notes
Starting material for the synthesis of lecithins by diacylation1