4,6-Dichloro-5-pyrimidinecarbonyl chloride

Base Information

• Chemical Name: 4,6-Dichloro-5-pyrimidinecarbonyl chloride
• CAS No.: 87600-97-3
• Molecular Formula: C5H Cl3 N2 O
• Molecular Weight: 211.435
• Hs Code.: 2933599090
• European Community (EC) Number: 886-541-0
• DSSTox Substance ID: DTXSID00478947
• Nikkaji Number: J2.166.099J
• Wikidata: Q82312696
• Mol file: 87600-97-3.mol

Synonyms:87600-97-3;4,6-Dichloro-5-pyrimidinecarbonyl chloride;4,6-dichloropyrimidine-5-carbonyl chloride;5-Pyrimidinecarbonyl chloride, 4,6-dichloro-;4,6-Dichloro-pyrimidine-5-carbonyl chloride;SCHEMBL374759;DTXSID00478947;RXNNHSKCCHGJQM-UHFFFAOYSA-N;MFCD10698804;AKOS024253528;4,6-dichloroprimidine-5-carbonyl chloride

Chemical Property of 4,6-Dichloro-5-pyrimidinecarbonyl chloride

Chemical Property:

• Vapor Pressure: 0.00095mmHg at 25°C
• Melting Point: 30-32 °C(Solv: ligroine (8032-32-4))
• Refractive Index: 1.588
• Boiling Point: 303.1°C at 760 mmHg
• PKA: -6.54±0.26(Predicted)
• Flash Point: 137.1°C
• PSA: 42.85000
• Density: 1.675g/cm³
• LogP: 2.16240
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 209.915446
• Heavy Atom Count: 11
• Complexity: 156

Purity/Quality:

98% ^*data from raw suppliers

4,6-Dichloropyrimidine-5-carbonylchloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC(=C(C(=N1)Cl)C(=O)Cl)Cl

Technology Process of 4,6-Dichloro-5-pyrimidinecarbonyl chloride

There total 2 articles about 4,6-Dichloro-5-pyrimidinecarbonyl chloride 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: 100.0%

2,6-dichloro-pyrimidine carbaldehyde (5305-40-8) → 4,6-dichloropyrimidine-5-carboxylic acid chloride (87600-97-3)

Guidance literature:

With sulfuryl dichloride; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; at 80 ℃; for 4.5h;

Reference yield: 97.0%

4,6-dichloro-pyrimidine-5-carboxylic acid (87600-98-4) → 4,6-dichloropyrimidine-5-carboxylic acid chloride (87600-97-3)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; In tetrahydrofuran; at 80 ℃; for 7h; Temperature; Inert atmosphere;

Reference yield: 85.0%

N-(5-(2-(tert-butyldimethylsilyloxy)ethylamino)-1-(2-methoxyphenyl)-1H-indol-7-yl)cyclopropanecarboxamide (1610801-28-9) + 4,6-dichloropyrimidine-5-carboxylic acid chloride (87600-97-3) → N-(2-(tert-butyldimethylsilyloxy)ethyl)-4,6-dichloro-N-(7-(cyclopropanecarboxamido)-1-(2-methoxyphenyl)-1H-indol-5-yl)pyrimidine-5-carboxamide (1610801-30-3)

Guidance literature:

With triethylamine; In dichloromethane; for 2h; Cooling with ice;

upstream raw materials:

2,6-dichloro-pyrimidine carbaldehyde

4,6-dichloro-pyrimidine-5-carboxylic acid

Downstream raw materials:

4,6-dichloro-pyrimidine-5-carboxylic acid (2-phenylethynyl-phenyl)-amide

4,6-dichloro-pyrimidine-5-carboxylic acid but-3-ynyl ester

(4,6-dichloropyrimidin-5-yl)formamide

4,6-bis-(4-benzyl-piperidin-1-yl)-pyrimidine-5-carboxylic acid methyl-prop-2-ynyl-amide

Refernces

• 1、 Miyazaki, Tohru,Kawasaki, Masanori,Suzuki, Atsushi,Ito, Yuki,Imanishi, Akio,Maru, Takamitsu,Kawamoto, Tomohiro,Koike, Tatsuki. "Discovery of novel 4-phenyl-2-(pyrrolidinyl)nicotinamide derivatives as potent Nav1.1 activators". . p. 815 - 820. Retrieved 2019/01/30.
• 2、 -. "Substituted aminopyrimidine compounds and their method and use thereof". Paragraph 0622; 0623. . Retrieved 2017/12/28.