4-クロロ-7-フルオロ-6-ニトロキナゾリン

4-Chloro-7-fluoro-6-nitroquinazoline

HCID 10609358CAS 162012-70-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1cc2c(Cl)ncnc2cc1F
InChIKey: UYQMNEZWVKRWMS-UHFFFAOYSA-N
分子式: C8H3ClFN3O2
平均分子量: 227.58 g/mol
単同位体質量: 226.98978224

名称と識別子

優先名称: 4-Chloro-7-fluoro-6-nitroquinazoline
IUPAC: 4-chloro-7-fluoro-6-nitroquinazoline
現地名: 4-クロロ-7-フルオロ-6-ニトロキナゾリン
英語名: 4-CHLORO-7-FLUORO-6-NITRO-QUINAZOLINE
分子式: C8H3ClFN3O2
分子量: 227.58

名称と別名

4-Chloro-7-fluoro-6-nitroquinazoline162012-70-6DTXSID60442467RefChem:291920DTXCID603932884-Chloro-7-fluoro-6-nitro-quinazolineQuinazoline, 4-chloro-7-fluoro-6-nitro-MFCD08063159C8H3ClFN3O24-CHLORO-6-NITRO-7-FLUORO-QUINAZOLINEnchembio866-comp44SCHEMBL25409

名称をさらに表示

4-クロロ-7-フルオロ-6-ニトロキナゾリン4-クロロ-6-ニトロ-7-フルオロキナゾリン4-CHLORO-7-FLUORO-6-NITRO-QUINAZOLINE###162012-70-6Afatinib impurity 6: 4-chloro-7fluoro-6-nitroquinazoline

SCHEMBL29719028UYQMNEZWVKRWMS-UHFFFAOYSA-N4-chloro-7-fluor-6-nitroquinazolineAKOS0159178484-chloro-7-fluoro-6-nitro quinazolineAC-8525MB05331AS-38865

データベース識別子

CAS: 162012-70-6
PubChem CID: 10609358
DTXSID: DTXSID60442467
EC Number: 803-239-6
Nikkaji: J2.421.004I

物性

構造計算による物性

XLogP: 2.4
極性表面積: 71.6 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 15
形式電荷: 0
複雑度: 263

物理化学的性質

沸点: 395 ℃ · 395℃
比重(密度): 1.649 · 1.649
闪点: 193 ℃ · 193℃
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
外見: solid
酸解離定数(Pka): 0.53 · 0.53±0.70(Predicted)
InChI: InChI=1S/C8H3ClFN3O2/c9-8-4-1-7(13(14)15)5(10)2-6(4)11-3-12-8/h1-3H
InChIKey: UYQMNEZWVKRWMS-UHFFFAOYSA-N
SMILES: N1=C2C(C=C([N+]([O-])=O)C(F)=C2)=C(Cl)N=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 38 reports by companies from 1 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 (100%)

安全データ

risk_code: 22-36
hazard_code: Xn
safety_code: 26

化学と産業

応用分野 · 1 件

使用4-Chloro-7-fluoro-6-nitroquinazoline is an intermediate in the synthesis of Afatinib (A355300), an aminocrotonylamino-substituted quinazoline derivative used for treating cancer and diseases of the respiratory tract, lungs, gastrointestinal tract, bile duct, and gallbladder.