CAS 192182-56-2 Isoquinoline-4-boronic acid (HCID 3761204)

名称と識別子

優先名称: Isoquinoline-4-boronic acid
IUPAC: isoquinolin-4-ylboronic acid
現地名: イソキノリン-4-ボロン酸
英語名: 4-Isoquinolineboronic acid
分子式: C9H8BNO2
分子量: 172.98

名称と別名

Isoquinoline-4-boronic acid192182-56-2DTXSID60396057RefChem:350071DTXCID60346916625-513-2695-018-44-Isoquinolineboronic acidIsoquinolin-4-ylboronic Acid(isoquinolin-4-yl)boronic acidMFCD03412093Boronic acid, B-4-isoquinolinyl-

名称をさらに表示

イソキノリン-4-ボロン酸イソキノリン‐4‐ボロン酸4-イソキノリンボロン酸4-イソキノリニルボロン酸(4-イソキノリル)ボロン酸(イソキノリン-4-イル)ボロン酸4-IQBAAKOS BRN-0458AKOS BRN-0121CAS:192182-56-2RARECHEM AK VD 0026RARECHEM AK VD 0025CHEMBRDG-BB 40028494-Boronoisoquinoline4-Isoquinolineboronicaci

4-ISOQUINOLINYLBORONIC ACIDBoronic acid, 4-isoquinolinyl-Isoquinoline-4-boronicacid4-Isoquinolineboronicacid4-Isoquinolinylboroni acid4-isoquinoline boronic acidSCHEMBL112184SCHEMBL29694473

データベース識別子

CAS: 192182-56-2
PubChem CID: 3761204
DTXSID: DTXSID60396057
EC Number: 625-513-2、695-018-4
Nikkaji: J3.242.812F

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: 178 °C · 178°C
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 · 2-8°C
酸解離定数(Pka): 4.61 · 4.61±0.30(Predicted)
外見: solid
色: White to off-white
InChI: 1S/C9H8BNO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h1-6,12-13H
InChIKey: GDTOUTKTCGPAGY-UHFFFAOYSA-N
SMILES: OB(O)c1cncc2ccccc12
CAS データベース: 192182 · 192182-56-2(CAS DataBase Reference)

化学的性質

化学的特性Pink solid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)

安全データ

wgk: WGK 3
PRTR法: 1-405
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用Reactant for:Preparation of selective steroid-11β-hydroxylase (CYP11B1) inhibitors for treatment of cortisol dependent diseasesPreparation of tetrabutylammonium trifluoroboratesPreparation of heteroaryl substituted tetrahydropyrroloijquinolinone derivatives as aldosterone synthase inhibitorsSynthesis of aminoarylpyridazines as selective CB2 agonists for treatment of inflammatory painPreparation of acyl substituted indoles via palladium-catalyzed domino coupling/carbonylation/Suzuki coupling of dibromoethenylanilinesSynthesis of antagonists of bacterial quorum sensingPreparation of potassium heteroaryl trifluoroborates from boronic acids and their use as coupling partners with various aryl and heteroaryl halides in Suzuki-Miyaura cross-coupling reactions

一般的な説明May contain varying amounts of anhydride