Calcium phosphorylcholine chloride

• CAS: 4826-71-5
• Catalog Number: ACM4826715-1
• Category: Main Products
• Molecular Weight: 206.13
• Molecular Formula: C3H4KO6P
• Synonyms: Choline phosphate chloride
• IUPAC Name: Calcium;2-(trimethylazaniumyl)ethyl phosphate;chloride
• Canonical SMILES: C[N+](C)(C)CCOP(=O)([O-])[O-].[Cl-].[Ca+2]
• InChI: InChI=1S/C5H14NO4P.Ca.ClH/c1-6(2,3)4-5-10-11(7,8)9;;/h4-5H2,1-3H3,(H-,7,8,9);;1H/q;+2;/p-2
• InChI Key: ICVPTJCCKTXCDT-UHFFFAOYSA-L
• Melting Point: 175 °C(lit.)
• Appearance: Solid
• Storage: 2-8 °C
• Complexity: 147
• Exact Mass: 256.9896634
• Hazard Statements: Xi
• Monoisotopic Mass: 256.9896634
• Safety Description: 26-36
• Topological Polar Surface Area: 72.4 Ų
• WGK Germany: 3

Case Study

IR and thermodynamic studies of calcium phosphorylcholine chloride

Harmon, Kenneth M., and Anne C. Akin. Journal of molecular structure 249.2-4 (1991): 173-179.

Studies of vapor pressure versus H, O content indicate that calcium phosphorylcholine chloride forms two hydrates, one monohydrate and the other tetrahydrate; there are no dihydrates or trihydrates. Equilibrium vapor pressure measurements indicate that the tetrahydrate (16.08 kcal/mol) dissociates more H per mol H20 lost than the monohydrate (12.49 kcal/mol); the lower stability of the tetrahydrate is due to entropic effects. The infrared spectrum of the tetrahydrate is that of a framework clathrate hydrate, indicating that the -PO, group may act as a very weak hydrogen bond acceptor. In the monohydrate, the -PO group does not participate in hydrogen bonding. Both hydrates contain no P-OH bonds.
The calcium phosphorylcholine chloride used for infrared spectroscopy was removed from the vapor pressure chamber after the water content had been reduced to the level of the monohydrate. The vapor pressure apparatus has been described elsewhere. The infrared spectra were recorded on a spectrophotometer. The monohydrate and anhydrous samples were handled in a high efficiency glove box under dry N2.

Study on enzymatic hydrolysis of lignocellulose with calcium phosphocholine chloride

Li, Feiyun, et al. ACS Sustainable Chemistry & Engineering 7.8 (2019): 7926-7931.

The enzymatic conversion of lignocellulose into fermentable sugars is a key step in the production of cellulosic ethanol. In this study, enzymatic hydrolyzed lignin (EHL) grafted phosphobetaine (EHLPB) was prepared, and the phosphobetaine intermediate 3-chloro-2-hydroxypropyl (2-(trimethylamino)ethyl) phosphate was synthesized using calcium phosphocholine chloride and epichlorohydrin as raw materials. EHLPB
showed a pH-sensitive response. It was completely dissolved in the buffer solution when pH ≥ 5.0, while 95.5% of EHLPB precipitated when pH ≤ 3.0. The addition of 1.2 wt% EHLPB-210 increased the high solid enzymatic digestibility of Eu-SPORL (sulfite pretreated to overcome the indigestibility of eucalyptus) and CCR (corncob residue) from 33.6% and 52.6% to 71.5% and 73.6%, respectively.
According to the method reported in the literature, 2-(trimethylammonium)ethyl hydrogen phosphate was obtained using calcium phosphocholine chloride as the raw material. Next, compound 2 was further reacted with epichlorohydrin in the presence of concentrated HCl aq at 90°C for 9h to obtain 3-chloro-2-hydroxypropyl (2-(trimethylammonium)ethyl) phosphate. Finally, compound 3 was grafted onto EHL and reacted at 85°C for 5h in an alkaline solution with pH = 12 to obtain the desired product EHLPB-x.

Custom Q&A

What is the molecular formula of calcium phosphorylcholine chloride?

The molecular formula is C5H13CaClNO4P.

What are some synonyms for calcium phosphorylcholine chloride?

Some synonyms include CALCIUM PHOSPHORYLCHOLINE CHLORIDE, Trans-colin, and Phosphocholine Chloride Calcium Salt.

What is the CAS number of calcium phosphorylcholine chloride?

The CAS number is 4826-71-5.

What is the IUPAC name of calcium phosphorylcholine chloride?

The IUPAC name is calcium;2-(trimethylazaniumyl)ethyl phosphate;chloride.

What is the InChI key of calcium phosphorylcholine chloride?

The InChI key is ICVPTJCCKTXCDT-UHFFFAOYSA-L.

What is the canonical SMILES of calcium phosphorylcholine chloride?

The canonical SMILES is C[N+](C)(C)CCOP(=O)([O-])[O-].[Cl-].[Ca+2].

What is the European Community (EC) number of calcium phosphorylcholine chloride?

The EC number is 225-403-0.

What is the DSSTox Substance ID of calcium phosphorylcholine chloride?

The DSSTox Substance ID is DTXSID601335812.

What is the Wikidata ID of calcium phosphorylcholine chloride?

The Wikidata ID is Q27286216.

What is the computed date of calcium phosphorylcholine chloride?

The computed date is 2005-08-08.