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

• ChemBase ID: 131601
• Molecular Formular: C8H20CdCl2NO6P
• Molecular Mass: 440.538261
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 1.8553451
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7048078
• LogD (pH = 7.4): -3.7047117
• Log P: -5.7283115
• Molar Refractivity: 68.6823 cm^3
• Polarizability: 23.408195 Å^3
• Polar Surface Area: 99.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: crystalline

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-46-60-61-25-26-48/23/25-50/53
• Safety Statements: 53-28-36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H330-H350-H360-H372-H400
• GHS Precautionary statements: P201-P260-P273-P284-P301 + P310-P310
• Personal Protective Equipment: 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
• Storage Temperature: -20°C; 2-8°C

Product Information

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

DETAILS

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