5-クロロピリジン-3-ボロン酸

5-Chloropyridine-3-boronic acid

HCID 20111877

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 872041-85-5
標準SMILES: OB(O)c1cncc(Cl)c1
InChIKey: NJXYBTMCTZAUEE-UHFFFAOYSA-N
分子式: C5H5BClNO2
平均分子量: 157.36 g/mol
単同位体質量: 157.01018648

名称と識別子

優先名称: 5-Chloropyridine-3-boronic acid
IUPAC: (5-chloro-3-pyridinyl)boronic acid
現地名: 5-クロロピリジン-3-ボロン酸
英語名: (5-Chloropyridin-3-yl)boronic acid
分子式: C5H5BClNO2
分子量: 157.36

名称と別名

5-Chloropyridine-3-boronic acidRefChem:535000677-212-0872041-85-5(5-chloropyridin-3-yl)boronic acid5-CHLORO-3-PYRIDINEBORONIC ACID5-Chloropyridin-3-ylboronic acid3-Chloropyridine-5-boronic acidMFCD06798243(5-CHLORO-3-PYRIDYL)BORONIC ACID5-Chloro-3-pyridinylboronic AcidSCHEMBL315514

名称をさらに表示

5-クロロピリジン-3-ボロン酸3-Borono-5-chloropyridine5-Chloropyridne-3-boronic acid(3-Chloro-5-pyridyl)boronic acid3-chloride-5-pyridine boric acid5-CHLORO-3-PYRIDINYL BORONIC ACID

5-chloro3-pyridinyl boronic acidDTXSID706025905-chloropyridine-3-ylboronic acidNJXYBTMCTZAUEE-UHFFFAOYSA-N(5-chloropyridin-3-yl)boronicacid5-chloropyridin-3-yl boronic acidAKOS015856098AB29845

データベース識別子

CAS: 872041-85-5
PubChem CID: 20111877
DTXSID: DTXSID70602590
EC Number: 677-212-0

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: 10
形式電荷: 0
複雑度: 114

物理化学的性質

融点: 255 · 255-260℃
沸点: 335.3 · 335.3±52.0 °C(Predicted)
比重(密度): 1.41 · 1.41±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: powder
酸解離定数(Pka): 5.91 · 5.91±0.10(Predicted)
色: White
InChI: 1S/C5H5BClNO2/c7-5-1-4(6(9)10)2-8-3-5/h1-3,9-10H
InChIKey: NJXYBTMCTZAUEE-UHFFFAOYSA-N
SMILES: OB(O)c1cncc(Cl)c1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (98%): 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 49 reports by companies from 9 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 (98%)

安全データ

wgk: 3
hs_code: 2933399990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
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 · 1 件

使用5-Chloro-3-pyridineboronic acid can be used as an intermediate:In the preparation of positron emission tomography (PET) radioligand [11C]MK-1064, which is applicable in the orexin-2 receptor imaging.In the synthesis of orexin 2 receptor antagonist (2-SORA) MK-1064.In the preparation of pyridyl-cycloalkyl derived microsomal prostaglandin E synthase-1 inhibitors.In the synthesis of ATAD2 bromodomain inhibitors.