Usually used in the synthesis of N-substituted azacalix[4]pyrimidines,used as starting reagent for the synthesis of disubstituted pyrimidines by tandem amination and Suzuki-Miyaura cross-coupling,and also used in a biarylpyrimidine synthesis involving biaryl cross-coupling.

仕様

同義語

仕様と純度

≥98%

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

504754590

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504754590

カノニカル・スマイル

C1=C(N=CN=C1Cl)Cl

IUPAC Name

4,6-dichloropyrimidine

InChIKey

XJPZKYIHCLDXST-UHFFFAOYSA-N

INCHI

1S/C4H2Cl2N2/c5-3-1-4(6)8-2-7-3/h1-2H

異性体SMILES

C1=C(N=CN=C1Cl)Cl

WGKドイツ

UN番号

3263

分子量

148.98

Beilstein

111195

Reaxy-Rn

111195

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=111195&ln=

ドキュメント

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詳細データ

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - 分類 Diazines
    - Subclass Pyrimidines and pyrimidine derivatives

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
分類	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Halopyrimidines
Alternative Parents	Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Halopyrimidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
説明	This compound belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3 D構造

関連ターゲット（人間）

ACHN (49357 Activities)

Lot Number	Certificate Type	日付	商品
F2611214	Certificate of Analysis	Mar 20, 2026	D106524
F2611215	Certificate of Analysis	Mar 20, 2026	D106524
F2611216	Certificate of Analysis	Mar 20, 2026	D106524
I2313209	Certificate of Analysis	Aug 25, 2023	D106524
I2313210	Certificate of Analysis	Aug 25, 2023	D106524
I2313211	Certificate of Analysis	Aug 25, 2023	D106524
I2313248	Certificate of Analysis	Aug 25, 2023	D106524
F23081018	Certificate of Analysis	Jun 19, 2023	D106524
H1815036	Certificate of Analysis	Jun 20, 2022	D106524
H1815035	Certificate of Analysis	Jun 20, 2022	D106524

感度	air sensitive
沸点（°C）	176°C
融点（°C）	63-68°C
分子量	148.980 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	147.96 Da
Monoisotopic Mass	147.96 Da
Topological Polar Surface Area	25.800 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	70.400
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

4,6-Dichloropyrimidine - ≥98% , CAS No.1193-21-1

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概要

仕様

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