4-(1H-ピラゾール-4-イル)-7-((2-(トリメチルシリル)エトキシ)メチル)-7H-ピロロ[2,3-D]ピリミジン

4-(1H-Pyrazol-4-yl)-7-(2-(trimethylsilyl)ethoxy)methyl-7 H-pyrrolo(2,3-d)-pyrimidine

HCID 42631346

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 941685-27-4
標準SMILES: C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21
InChIKey: AVMLPTWVYQXRSV-UHFFFAOYSA-N
分子式: C15H21N5OSi
平均分子量: 315.45 g/mol
単同位体質量: 315.15153682

名称と識別子

優先名称: 4-(1H-Pyrazol-4-yl)-7-(2-(trimethylsilyl)ethoxy)methyl-7 H-pyrrolo(2,3-d)-pyrimidine
IUPAC: trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane
現地名: 4-(1H-ピラゾール-4-イル)-7-((2-(トリメチルシリル)エトキシ)メチル)-7H-ピロロ[2,3-D]ピリミジン
英語名: 4-(1H-Pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine
分子式: C15H21N5OSi
分子量: 315.45

名称と別名

941685-27-44-(1H-Pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine4-(1H-Pyrazol-4-yl)-7-[[2-(trimethylsilyl)ethoxy]methyl]-7H-pyrrolo[2,3-d]pyrimidine3T5PU86BENDTXSID106552674-(1H-pyrazol-4-yl)-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidine4-(1H-Pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo(2,3-d)pyrimidine4-(1H-Pyrazol-4-yl)-7-(2-(trimethylsilyl)ethoxy)methyl-7 H-pyrrolo(2,3-d)-pyrimidine4-(1H-Pyrazol-4-yl)-7-[2-(trimethylsilyl)ethoxy]methyl-7 H-pyrrolo[2,3-d]-pyrimidineRefChem:1069741DTXCID106060174-(1H-Pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)-methyl)-7H-pyrrolo[2,3-d]pyrimidine

名称をさらに表示

4-(1H-ピラゾール-4-イル)-7-((2-(トリメチルシリル)エトキシ)メチル)-7H-ピロロ[2,3-D]ピリミジン4-(1H-ピラゾール-4-イル)-7-[[2-(トリメチルシリル)エトキシ]メチル]-7H-ピロロ[2,3-d]ピリミジン4-(7-{[2-(トリメチルシリル)エトキシ]メチル}-7H-ピロロ[2,3-d]ピリミジン-4-イル)-1H-ピラゾールCS-1703RROLO[2,3-D]PYRIMIDINE-7-((2-(trimethylsilyl)Baricitinib Impurity N2Barretinib Intermediate 1INCB032304, 10 mM in DMSORuxolitinib SEM pyrimidine impurity/RXPI4-(1H-Pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)methyl-7H-p...

INCB032304MFCD11857754trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silaneC15H21N5OSi4-(4-Pyrazolyl)-7-[[2-(trimethylsilyl)ethoxy]methyl]-7H-pyrrolo[2,3-d]pyrimidine4-(1H-Pyrazol-4-yl)-7-((2-(trimethylsilyl)ethoxy)methyl-7H-pyrrolo[2,3-d]pyrimidine4-(7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole4-(7-[[2-(Trimethylsilyl)ethoxy]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole

データベース識別子

CAS: 941685-27-4
PubChem CID: 42631346
DTXSID: DTXSID10655267
UNII: 3T5PU86BEN
EC Number: 801-232-2
Nikkaji: J2.740.097C

物性

構造計算による物性

極性表面積: 68.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 22
形式電荷: 0
複雑度: 364

物理化学的性質

沸点: 501.8 · 501.8±50.0 °C(Predicted)
比重(密度): 1.2 · 1.20±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): 10.87 · 10.87±0.50(Predicted)
外見: solid
色: White to off-white
InChI: InChI=1S/C15H21N5OSi/c1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20/h4-5,8-10H,6-7,11H2,1-3H3,(H,18,19)
InChIKey: AVMLPTWVYQXRSV-UHFFFAOYSA-N
SMILES: C1=NC(C2=CNN=C2)=C2C=CN(COCC[Si](C)(C)C)C2=N1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 06-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30819

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 3
risk_code: 22
hazard_code: Xn
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用4-(1H-Pyrazol-4-yl)-7-[[2-(trimethylsilyl)ethoxy]methyl]-7H-pyrrolo[2,3-d]pyrimidine is an important intermediate in the preparation of the janus kinase inhibitor INCB018424.