2-Methylpropyl 2-(trimethylazaniumyl)ethyl phosphate

Base Information

• Chemical Name: 2-Methylpropyl 2-(trimethylazaniumyl)ethyl phosphate
• CAS No.: 21991-72-0
• Molecular Formula: C9H23NO4P+
• Molecular Weight: 240.2564
• DSSTox Substance ID: DTXSID00412341
• NSC Number: 281726
• Mol file: 21991-72-0.mol

Synonyms:21991-72-0;2-methylpropyl 2-(trimethylazaniumyl)ethyl phosphate;SCHEMBL19821623;DTXSID00412341;NSC281726;NSC-281726

Chemical Property of 2-Methylpropyl 2-(trimethylazaniumyl)ethyl phosphate

Chemical Property:

• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 239.12864518
• Heavy Atom Count: 15
• Complexity: 216

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COP(=O)([O-])OCC[N+](C)(C)C

Technology Process of 2-Methylpropyl 2-(trimethylazaniumyl)ethyl phosphate

There total 4 articles about 2-Methylpropyl 2-(trimethylazaniumyl)ethyl phosphate 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:

phosphoric acid isobutyl ester dimethyl ester (59259-33-5) → 2-Methyl-1-propyl-phosphorylcholin (21991-72-0)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) Me₃N, (ii) /BRN= 605266/

2: methanol

In methanol;

Reference yield:

phosphoric acid 2-bromo-ethyl ester isobutyl ester methyl ester (21972-24-7) + trimethylamine (75-50-3) → 2-Methyl-1-propyl-phosphorylcholin (21991-72-0)

Guidance literature:

In methanol;

Reference yield:

2-methyl-propan-1-ol (78-83-1) + choline chloride (67-48-1) → 2-Methyl-1-propyl-phosphorylcholin (21991-72-0)

Guidance literature:

Multistep reaction; (i) 2-chloro-4,5-dimethyl-<1,3,2>dioxaphosphole 2-oxide, Et3N, Et2O, (ii) /BRN= 3563126/, Et3N, MeCN, (iii) H2O;

DOI:10.1021/jo00406a005

upstream raw materials:

2-methyl-propan-1-ol

choline chloride

phosphoric acid 2-bromo-ethyl ester isobutyl ester methyl ester

trimethylamine