1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

HCID 2760077

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1020174-04-2
標準SMILES: Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1
InChIKey: BJMSXWLXFYZHIU-UHFFFAOYSA-N
分子式: C10H17BN2O2
平均分子量: 208.07 g/mol
単同位体質量: 208.13830818

名称と識別子

優先名称: 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
IUPAC: 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
英語名: 1-Methyl-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
分子式: C10H17BN2O2
分子量: 208.07

名称と別名

1020174-04-21-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleDTXSID90375012RefChem:231720DTXCID70326042810-326-2MFCD041140001-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole1-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1H-Pyrazole, 1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-METHYL-1H-PYRAZOLE-3-BORONIC ACID PINACOL ESTER1-methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

名称をさらに表示

1-Methylpyrazol-3-yl-boronic acid pinacol ester1-Methylpyrazol-3-yl-4,4,5,5-tetraMethyl-[1,3,2]dioxaborolane1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-...1-Methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole - [M16052]

BJMSXWLXFYZHIU-UHFFFAOYSA-N1-Methylpyrazole-3-boronic Acid Pinacol EsterSCHEMBL39150CHEMBL5019472(1-METHYL-1H-PYRAZOL-3-YL)BORONIC ACID PINACOL ESTERSBB051489STL412447AKOS015921077

データベース識別子

CAS: 1020174-04-2
PubChem CID: 2760077
DTXSID: DTXSID90375012
ChEMBL: CHEMBL5019472
EC Number: 810-326-2

物性

構造計算による物性

極性表面積: 36.3 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 242

物理化学的性質

沸点: 308.3 · 308.3±15.0 °C(Predicted)
比重(密度): 1.05 · 1.05
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 2.23 · 2.23±0.10(Predicted)
InChI: InChI=1S/C10H17BN2O2/c1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8/h6-7H,1-5H3
InChIKey: BJMSXWLXFYZHIU-UHFFFAOYSA-N
SMILES: N1(C)C=CC(B2OC(C)(C)C(C)(C)O2)=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, 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 20 reports by companies from 3 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

hs_code: 29349990

化学と産業

応用分野

使用1-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is patented as a reagent to synthesize quinoxaline derivatives or heterocyclylamine derivatives as PI3 kinase inhibitors.