ピリミジン-5-ボロン酸ピナコールエステル

Pyrimidine-5-boronic acid, pinacol ester

HCID 4192667

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 321724-19-0
標準SMILES: CC1(C)OB(c2cncnc2)OC1(C)C
InChIKey: WSRGGSAGSUEJKQ-UHFFFAOYSA-N
分子式: C10H15BN2O2
平均分子量: 206.05 g/mol
単同位体質量: 206.1226579

名称と識別子

優先名称: Pyrimidine-5-boronic acid, pinacol ester
IUPAC: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
現地名: ピリミジン-5-ボロン酸ピナコールエステル
英語名: Pyrimidine-5-boronic acid pinacol ester
分子式: C10H15BN2O2
分子量: 206.05

名称と別名

Pyrimidine-5-boronic acid, pinacol esterRefChem:870952688-280-6321724-19-05-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidinePyrimidine-5-boronic acid pinacol esterPinacol ester pyrimidinyl-5-boronic acid5-Pyrimidineboronic acid pinacol ester5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidineMFCD05155223PYRIMIDYL-5-BORONIC ACID PINACOL ESTERPYRIMIDINE, 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-

名称をさらに表示

ピリミジン-5-硼酸ピナコルエステルピリミジン-5-ボロン酸ピナコールエステルピリミジン‐5‐ボロン酸ピナコールエステル5-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ピリミジンピリミジル-5-ボロン酸ピナコールエステルAKOS BRN-1136PYRIMIDINE-5-BORONIC ACID PINACOLATE5-Pyrimidylboronic Acid Pinacol EsterPyrimidine-5-borate frequency which ester

C10H15BN2O2Pyrimidyl-5-boronic acid pinacolateSCHEMBL476906AKOS004115215PB26151SY004449PYRIMIDIN-5-YLBORONIC ACID PINACOL ESTER2-(Pyrimidin-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

データベース識別子

CAS: 321724-19-0
PubChem CID: 4192667
DTXSID: DTXSID20400624
EC Number: 688-280-6
Nikkaji: J3.349.812H

物性

構造計算による物性

極性表面積: 44.2 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 224

物理化学的性質

融点: 60 · 60-66°C
沸点: 308.9 · 308.9±15.0 °C(Predicted)
比重(密度): 1.07 · 1.07±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder to crystal
酸解離定数(Pka): 1.63 · 1.63±0.10(Predicted)
色: White to Orange to Green
CAS データベース: 321724 · 321724-19-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 5 reports by companies from 4 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (80%)

安全データ

PRTR法: 1-405
hs_code: 2933599590
hazard_code: Xi
hazard_class: IRRITANT

化学と産業

応用分野

使用Pyrimidine-5-boronic acid pinacol ester is used in the preparation of indole derivatives as selective inhibitors of all three members of the Pim kinase family. It is also used to prepare inhibitors of TGF-β1 and activin A signalling.