イソキノリン-5-ボロン酸

Isoquinoline-5-boronic acid

HCID 599474

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 371766-08-4
標準SMILES: OB(O)c1cccc2cnccc12
InChIKey: XKEYHBLSCGBBGU-UHFFFAOYSA-N
分子式: C9H8BNO2
平均分子量: 172.98 g/mol
単同位体質量: 173.0648087

名称と識別子

優先名称: Isoquinoline-5-boronic acid
IUPAC: isoquinolin-5-ylboronic acid
現地名: イソキノリン-5-ボロン酸
英語名: Isoquinoline-5-boronic acid
分子式: C9H8BNO2
分子量: 172.98

名称と別名

371766-08-4Isoquinoline-5-boronic acidDTXSID90344783RefChem:792313DTXCID00295858640-196-0isoquinolin-5-ylboronic acid5-Isoquinolineboronic acidMFCD03839356Boronic acid, 5-isoquinolinyl-5-Isoquinolinylboronic acid(isoquinolin-5-yl)boronic acid

名称をさらに表示

イソキノリン-5-ボロン酸イソキノリン-5-イルボロン酸(イソキノリン-5-イル)ボロン酸5-イソキノリニルボロン酸(5-イソキノリル)ボロン酸5-(ジヒドロキシボリル)イソキノリン5-IQBAAKOS BRN-0458CHEMBRDG-BB 4002849RARECHEM AK VD 00265-Boronoisoquinoline

isoquinolin-5-yl-5-boronic acid5-isoquinolylboronic acidisoquinolin-5-boronic acidCS-W005054AC-3138SY034800Isoquinoline-5-boric acid5-Iso

データベース識別子

CAS: 371766-08-4
PubChem CID: 599474
DTXSID: DTXSID90344783
EC Number: 640-196-0
Nikkaji: J3.061.408I

物性

構造計算による物性

極性表面積: 53.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 177

物理化学的性質

融点: 204 · 204-206
沸点: 419.1 · 419.1±37.0 °C(Predicted)
比重(密度): 1.28 · 1.28±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
外見: solid
酸解離定数(Pka): 7.7 · 7.70±0.30(Predicted)
色: Off white to light yellow
InChIKey: XKEYHBLSCGBBGU-UHFFFAOYSA-N
CAS データベース: 371766 · 371766-08-4(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 (100%): 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 6 reports by companies from 2 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.