4-アミノ-2-クロロピリミジン

2-Chloro-4-aminopyrimidine

HCID 345752CAS 7461-50-9

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ccnc(Cl)n1
InChIKey: LPBDZVNGCNTELM-UHFFFAOYSA-N
分子式: C4H4ClN3
平均分子量: 129.55 g/mol
単同位体質量: 129.00937481

概要

derivatives are tubulin polymerization inhibitors

名称と識別子

優先名称: 2-Chloro-4-aminopyrimidine
IUPAC: 2-chloropyrimidin-4-amine
現地名: 4-アミノ-2-クロロピリミジン
英語名: 4-Amino-2-chloropyrimidine
分子式: C4H4ClN3
分子量: 129.55

名称と別名

2-Chloro-4-aminopyrimidineRefChem:5176254-Amino-2-chloropyrimidine7461-50-92-chloropyrimidin-4-amine2-Chloro-pyrimidin-4-ylamineMFCD001940512-Chloro-4-pyrimidinamine2-chloropyrimidine-4-amine4-PYRIMIDINAMINE, 2-CHLORO-2-chloropyrimidin-4-ylaminePB14147

名称をさらに表示

4-アミノ-2-クロロピリミジン2-クロロ-4-アミノピリミジン2-クロロピリミジン-4-アミン4-Amino-2-chloropyrimidin...4-Amino-2-chloropyrimidine >4-Amino-2-chloropyrimidine ,97%4-Pyrimidinamine, 2-chloro- (9CI)

EN300-805912-chloropyrimidine-4-ylamineAC-907/30002015NSC403512A9551FT-06012136-amino-2-chloropyrimidine2-chloro-4-pyrimidinylamine

データベース識別子

CAS: 7461-50-9
PubChem CID: 345752
DTXSID: DTXSID80323289
EC Number: 627-766-4
Nikkaji: J526.189I

物性

構造計算による物性

XLogP: 0.8
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: 8
形式電荷: 0
複雑度: 77.7

物理化学的性質

融点: 197 · 197-205 °C
沸点: 338.8 · 338.8±15.0 °C(Predicted)
比重(密度): 1.437 · 1.437±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 2.3 · 2.30±0.10(Predicted)
色: White to Light yellow
InChI: InChI=1S/C4H4ClN3/c5-4-7-2-1-3(6)8-4/h1-2H,(H2,6,7,8)
InChIKey: LPBDZVNGCNTELM-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC(N)=N1
CAS データベース: 7461 · 7461-50-9(CAS DataBase Reference)

化学的性質

化学的特性White to light brown solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 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 CategoriesAcute Tox. 4 (97.7%)

安全データ

wgk: 3
hs_code: 29335990
risk_code: 36/37/38-36-22
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT-HARMFUL
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用4-Amino-2-chloropyrimidine is a chloropyrimidine compound, which is widely used in the synthesis of various medicines and pesticides. It can be used to transform functional groups, such as amino groups, or to remove chlorine by hydrogenolysis; chlorine can also be used to couple various carbon-carbon bonds.