CID 53629773

Base Information

• Chemical Name: CID 53629773
• CAS No.: 21369-64-2
• Molecular Formula: C6H13Li
• Molecular Weight: 92.1102
• Hs Code.: 29319090
• Nikkaji Number: J891.583K
• Mol file: 21369-64-2.mol

Synonyms:

Chemical Property of CID 53629773

Chemical Property:

• Appearance/Colour: clear yellowish to light orange solution
• Vapor Pressure: 26.9-39.3hPa at 20-35℃
• Boiling Point: 69 °C
• Flash Point: 16 °F
• PSA: 0.00000
• Density: 0.708 g/mL at 25 °C
• LogP: 2.53430
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 92.11772885
• Heavy Atom Count: 7
• Complexity: 16

Purity/Quality:

99.9% ^*data from raw suppliers

Hexyllithium solution 2.3M in hexane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F;Xn;N;C
• Hazard Codes: F,Xn,N,C
• Statements: 11-14/15-17-35-48/20-51/53-62-65-67
• Safety Statements: 26-30-36/37/39-43-45-61-62-16-6

MSDS Files:

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: [Li].CCCCC[CH2]

Technology Process of CID 53629773

There total 5 articles about CID 53629773 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: 48.8%

1-Chlorohexane (544-10-5) → n-hexyllithium (21369-64-2)

Guidance literature:

With sodium; lithium; In hexane; at 20 - 40 ℃; for 4.33333h; under 217.522 Torr;

Reference yield:

→ chloro-trimethyl-silane (75-77-4) + n-hexyllithium (21369-64-2)

Guidance literature:

Reference yield:

1-bromo-hexane (111-25-1) → n-hexyllithium (21369-64-2)

Guidance literature:

With diethyl ether; lithium; at -10 ℃;

DOI:10.1021/ja01172a510

upstream raw materials:

1-bromo-hexane

1-Chlorohexane

Downstream raw materials:

hexyl-methyl-ketone

hexyltriphenylsilane

tetrahexyl germane

heptanal

Refernces

New, lithiation-based synthesis of tofisopam, A 2,3-benzodiazepine type anxiolytic drug

10.3987/COM-13-S(S)15

The study presents a new, environmentally friendly synthesis method for tofisopam, a 2,3-benzodiazepine type anxiolytic drug, which avoids the use of toxic chromium(VI) oxide reagents traditionally used in its production. The research focuses on replacing the hazardous chromium-based oxidation step with a lithiation-based approach to produce the key intermediate, a keto-ketal compound. The chemicals used in the study include (3,4-dimethoxyphenyl)acetone, bromine, lithium compounds (hexyllithium), 3,4-dimethoxybenzoyl chloride, and hydrazine, among others. These chemicals serve various purposes in the synthesis process, such as starting materials, reagents for protection and deprotection of functional groups, and agents for the lithiation and cyclization steps, ultimately leading to the formation of tofisopam without the environmental and health risks associated with chromium salts.