3-(2-クロロピリミジン-4-イル)-1-メチル-1H-インドール

3-(2-chloropyrimidin-4-yl)-1-methyl-1H-indole

HCID 59743595

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1032452-86-0
標準SMILES: Cn1cc(-c2ccnc(Cl)n2)c2ccccc21
InChIKey: IIBWXYHPBMUNJP-UHFFFAOYSA-N
分子式: C13H10ClN3
平均分子量: 243.69 g/mol
単同位体質量: 243.056325

名称と識別子

優先名称: 3-(2-chloropyrimidin-4-yl)-1-methyl-1H-indole
IUPAC: 3-(2-chloropyrimidin-4-yl)-1-methylindole
現地名: 3-(2-クロロピリミジン-4-イル)-1-メチル-1H-インドール
英語名: 3-(2-chloropyriMidin-4-yl)-1-Methylindole
分子式: C13H10ClN3
分子量: 243.69

名称と別名

1032452-86-03-(2-chloropyrimidin-4-yl)-1-methyl-1H-indoleRefChem:490949806-155-83-(2-chloropyrimidin-4-yl)-1-methylindoleMFCD263978613-(2-Chloro-4-pyrimidyl)-1-methylindole3-(2-chloropyrimidin-4-yl)-1-methyl-indoleorb3144392SCHEMBL5096322SCHEMBL29419125IIBWXYHPBMUNJP-UHFFFAOYSA-N

名称をさらに表示

3-(2-クロロピリミジン-4-イル)-1-メチル-1H-インドール3-(2-Chloro-4-pyrimidinyl)-1-methyl-1H-indoleEOS-61220elagolix intermediate 11-(2-Chloropyrimidin-4-yl)-1-Methylindole3- (2-chloro-4-pyridine) -1-methyl indole1H-Indole, 3-(2-chloro-4-pyrimidinyl)-1-methyl-3-(2-Chloro-4-pyrimidinyl)-1-methyl-1H-indole ，98%

CS-B0929TYD-03733AKOS027250595SB15000AC-30107DS-11451SY040537DB-330624

データベース識別子

CAS: 1032452-86-0
PubChem CID: 59743595
EC Number: 806-155-8

物性

構造計算による物性

XLogP: 2.9
極性表面積: 30.7 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 17
形式電荷: 0
複雑度: 273

物理化学的性質

融点: 201 °C · 201 °C (decomp)(Solvent: Acetonitrile; Water)
沸点: 486.3 · 486.3±28.0 °C(Predicted)
比重(密度): 1.31 · 1.31±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -0.89 · -0.89±0.31(Predicted)
InChI: InChI=1S/C13H10ClN3/c1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11/h2-8H,1H3
InChIKey: IIBWXYHPBMUNJP-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C(C2C=CN=C(Cl)N=2)=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)；Skin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；STOT SE 3 (97.5%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野 · 2 件

説明3-(2-Chloropyrimidin-4-yl)-1-methylindole is a key intermediate in the synthesis of Osimertinib Mesylate. Osimertinib Mesylate (Trade Name: Tagrisso) is a targeted anticancer drug developed by AstraZeneca. It received marketing approval from the U.S. Food and Drug Administration (FDA) on November 13, 2015, and from the European Medicines Agency (EMA) on February 2, 2016, respectively. Later, it was also approved for marketing by the Pharmaceuticals and Medical Devices Agency (PMDA) of Japan on March 28, 2016. This medication is indicated for the treatment of non-small cell lung cancer (NSCLC) positive for the EGFR-T790M mutation.

使用3-(2-chloropyriMidin-4-yl)-1-Methylindole is an ositinib intermediate that can be used to synthesise targeted therapeutics.