4-アミノ-5-クロロ-2,6-ジメチルピリミジン

4-Amino-5-chloro-2,6-dimethylpyrimidine

HCID 593843

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2858-20-0
標準SMILES: Cc1nc(C)c(Cl)c(N)n1
InChIKey: BKFCZKYCVQQMCX-UHFFFAOYSA-N
分子式: C6H8ClN3
平均分子量: 157.6 g/mol
単同位体質量: 157.04067494

名称と識別子

優先名称: 4-Amino-5-chloro-2,6-dimethylpyrimidine
IUPAC: 5-chloro-2,6-dimethylpyrimidin-4-amine
現地名: 4-アミノ-5-クロロ-2,6-ジメチルピリミジン
英語名: 4-AMINO-5-CHLORO-2,6-DIMETHYLPYRIMIDINE
分子式: C6H8ClN3
分子量: 157.6

名称と別名

2858-20-04-Amino-5-chloro-2,6-dimethylpyrimidineDTXSID90344006RefChem:517929DTXCID70295082620-655-15-chloro-2,6-dimethylpyrimidin-4-amine4-Pyrimidinamine, 5-chloro-2,6-dimethyl-MFCD00191727AKOS002789159SB55692CS-0128920

名称をさらに表示

4-アミノ-5-クロロ-2,6-ジメチルピリミジン4-アミノ-5-クロロ-2,6-ジメチルピリミジン, 99%TIMTEC-BB SBB004000LABOTEST-BB LT000125915-chloro-2,6-dimethyl-4-pyrimidinamine4-Amino-5-chloro-2,6-dimethylpyrimidine >4-AMINO-5-CHLORO-2,6-DIMETHYLPYRIMIDINE ISO 9001：2015 REACH

D884784-Amino-5-chloro-2,6-dimethylpyrimidine, 96%5-chloro-2,6-dimethylpyrimidine-4-ylamine4-AMINO-2-CHLORO-6,7-DIMETHYLPYRIMIDINESCHEMBL1143207STR04772SBB004000NA67922

データベース識別子

CAS: 2858-20-0
PubChem CID: 593843
DTXSID: DTXSID90344006
EC Number: 620-655-1
Nikkaji: J2.561.338D

物性

構造計算による物性

XLogP: 1.3
極性表面積: 51.8 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 120

物理化学的性質

融点: 164 · 164-166 °C (lit.)
沸点: 257.1 · 257.1±35.0 °C(Predicted)
比重(密度): 1.284 · 1.284±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 5.49 · 5.49±0.10(Predicted)
InChI: 1S/C6H8ClN3/c1-3-5(7)6(8)10-4(2)9-3/h1-2H3,(H2,8,9,10)
InChIKey: BKFCZKYCVQQMCX-UHFFFAOYSA-N
SMILES: Cc1nc(C)c(Cl)c(N)n1
CAS データベース: 2858 · 2858-20-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29335990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-Amino-5-chloro-2,6-dimethylpyrimidine is suitable reagent employed as a nucleobase standard in the systematic quantitative structure-retention relationship (QSRR) study on pyrimidines between the molecular descriptors (variables) and their chromatographic retention (experimental unit).

一般的な説明4-Amino-5-chloro-2,6-dimethylpyrimidine (ACDP) is an aminopyrimidine derivative. Its interaction as an electron donor with a σ-electron acceptor, iodine has been studied.