Betulincaffeate

Base Information

• Chemical Name: Betulincaffeate
• CAS No.: 86891-03-4
• Molecular Formula: C5H7 O2 . H2 O . Na
• Molecular Weight: 140.11
• Hs Code.: 2915900090
• European Community (EC) Number: 678-949-0
• Mol file: 86891-03-4.mol

Synonyms:Betulincaffeate;86891-03-4;SCHEMBL1713830;MFCD09752605;sodium;(Z)-4-oxopent-2-en-2-olate;hydrate

Chemical Property of Betulincaffeate

Chemical Property:

• Melting Point: 230oC
• PSA: 49.36000
• LogP: 0.84540
• Sensitive.: Hygroscopic
• Water Solubility.: Soluble in water.
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 140.04493843
• Heavy Atom Count: 9
• Complexity: 107

Purity/Quality:

98% ^*data from raw suppliers

Silver TFAC 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-40
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=CC(=O)C)[O-].O.[Na+]
• Isomeric SMILES: C/C(=C/C(=O)C)/[O-].O.[Na+]
• Uses: Sodium 2,4-pentanedionate hydrate is used as a pharmaceutical intermediate.

Technology Process of Betulincaffeate

There total 2 articles about Betulincaffeate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

acetylacetone (123-54-6,81235-32-7) → sodium acetylacetonate monohydrate (86891-03-4)

Guidance literature:

With water; sodium t-butanolate; In isopropyl alcohol; at 50 ℃;

DOI:10.1016/j.poly.2015.03.003

Reference yield:

1,10-Phenanthroline (66-71-7) + acetylacetone (123-54-6,81235-32-7) → sodium acetylacetonate monohydrate (86891-03-4) + 3C5H7O2(1-)*3Na(1+)*C3H8O + 2C5H7O2(1-)*C12H8N2*2Na(1+)

Guidance literature:

With water; sodium t-butanolate; In isopropyl alcohol; benzene; at 20 ℃; for 1008h; Sealed tube;

DOI:10.1016/j.poly.2015.03.003

Reference yield: 100.0%

sodium acetylacetonate monohydrate (86891-03-4) + [(C5H3CNCH(C6H5)CH(CH3)NCH3)Fe(C5(C6H5)5)PdCl]2 → [(C5H3CNCH(C6H5)CH(CH3)NCH3)Fe(C5(C6H5)5)Pd(CH3C(O)CHC(O)CH3)]

Guidance literature:

In methanol; benzene;

DOI:10.1021/om060187o

upstream raw materials:

1,10-Phenanthroline

acetylacetone

Downstream raw materials:

[Pt(5-phenyl-2-(2-thienyl)pyridine^(1-))(acetylacetonato)]

[Pt(5-(4-methoxyphenyl)-2-(2-thienyl)pyridine^(1-))(acetylacetonato)]

[Pt(5-phenyl-2-(2-thienyl)cyclopenteno[c]pyridine^(1-))(acetylacetonato)]

[Pt(5-(4-methoxyphenyl)-2-(2-thienyl)cyclopenteno[c]pyridine^(1-))(acetylacetonato)]

Refernces

Study of the different behaviour of thiazolin and thiazin indazole derivatives with palladium(II) acetate

10.1016/j.jorganchem.2011.11.034

The research investigates the reactivity of the ligands 2-(indazol-1-yl)-2-thiazoline (1) and 2-(indazol-1-yl)-1,3-thiazine (2) with palladium(II) acetate, resulting in the formation of various compounds. For ligand 1, a cyclopalladated compound (1a) with a bidentate [C(sp2,phenyl),N] ligand and a central “Pd(m-OAc)2Pd” unit was obtained. Further reactions led to the formation of mononuclear compounds such as [Pd(k2-O,Oacac)(k2-CN-TnInA)] (1c) and [PdCl(PPh3)(k2-CN-TnInA)] (1e). In contrast, ligand 2 reacted with palladium(II) acetate to form a complex with a bidentate [N,N] ligand, cis-[Pd(OAc)2(k2-NN-TzIn)] (2a), which could be transformed into cis-[PdCl2(k2-NN-TzIn)] (2b). The study also involved theoretical calculations using density functional theory (DFT) to understand the regioselectivity of these reactions. The chemicals that played a significant role in this research include palladium(II) acetate (Pd(OAc)2), sodium acetylacetonate (Na(acac)), lithium chloride (LiCl), and triphenylphosphine (PPh3), which were used in the synthesis and transformation of the compounds.