キノリン-5-ボロン酸

Quinolin-5-ylboronic acid

HCID 5153389CAS 355386-94-6

部分構造検索類似構造を探す

基本情報

標準SMILES: OB(O)c1cccc2ncccc12
InChIKey: NWIJBOCPTGHGIK-UHFFFAOYSA-N
分子式: C9H8BNO2
平均分子量: 172.98 g/mol
単同位体質量: 173.0648089

名称と識別子

優先名称: Quinolin-5-ylboronic acid
IUPAC: quinolin-5-ylboronic acid
現地名: キノリン-5-ボロン酸
英語名: Quinoline-5-boronic acid
分子式: C9H8BNO2
分子量: 172.98

名称と別名

Quinolin-5-ylboronic AcidRefChem:871967670-357-0Quinoline-5-boronic acid355386-94-65-Quinolineboronic acid5-quinolinylboronic acidquinolin-5-yl-5-boronic acidMFCD03095058(quinolin-5-yl)boronic acid5-quinolylboronic acidBORONIC ACID, 5-QUINOLINYL-

名称をさらに表示

キノリン-5-ボロン酸5-キノリンボロン酸キノリン-5-ボロン酸, 97%AKOS BRN-06815-BoronoquinolineCHEMBRDG-BB 42020925-QUINOLINBORONIC ACIDQuionoline-5-Boronic Acid

Boronic acid, B-5-quinolinyl-quinolin-5-yl-5-boSCHEMBL20346DTXSID90408935AB13438AC-6959PS-9467SY003941

データベース識別子

CAS: 355386-94-6
PubChem CID: 5153389
DTXSID: DTXSID90408935
EC Number: 670-357-0
Nikkaji: J2.439.022E

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: 144 · 144-148°C
沸点: 400.3 · 400.3±37.0 °C(Predicted)
比重(密度): 1.28 · 1.28±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 7.46 · 7.46±0.30(Predicted)
色: White to Light yellow to Light orange
InChI: InChI=1S/C9H8BNO2/c12-10(13)8-4-1-5-9-7(8)3-2-6-11-9/h1-6,12-13H
InChIKey: NWIJBOCPTGHGIK-UHFFFAOYSA-N
SMILES: B(C1=CC=CC2N=CC=CC1=2)(O)O
CAS データベース: 355386 · 355386-94-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 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 46 reports by companies from 5 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 CategoriesSkin Irrit. 2 (100%)

安全データ

PRTR法: 第一種指定化学物質
hs_code: 29334900
risk_code: 36/37/38-36/38
hazard_code: Xi
safety_code: 26-36-37/39-37
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用Quinoline-5-boronic acid is a fluorescent reporter compound that exhibits significant fluorescence property changes via a pKa-switching mechanism upon binding diols and carbohydrates in aqueous solutions at physiological pH[2]. Quinoline-5-boronic acid is used for monitoring sugars across a wide pH range, differentiating D-fructose from inulin, and functioning as a fluorescent probe for diols[2][3]. Quinoline-5-boronic acid is applied in fluorometric determination methods by combining with a phosphate buffer at neutral pH for selective D-fructose detection[3].