2-ピコリン-5-ボロン酸

2-Methylpyridine-5-boronic acid

HCID 2763081

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 659742-21-9
標準SMILES: Cc1ccc(B(O)O)cn1
InChIKey: MZUSCPDSQJSBSY-UHFFFAOYSA-N
分子式: C6H8BNO2
平均分子量: 136.95 g/mol
単同位体質量: 137.0648089

名称と識別子

優先名称: 2-Methylpyridine-5-boronic acid
IUPAC: (6-methyl-3-pyridinyl)boronic acid
現地名: 2-ピコリン-5-ボロン酸
英語名: 6-Methylpyridine-3-boronic Acid
分子式: C6H8BNO2
分子量: 136.94

名称と別名

2-METHYLPYRIDINE-5-BORONIC ACIDRefChem:476240689-887-9659742-21-9(6-methylpyridin-3-yl)boronic Acid6-Methylpyridine-3-boronic acid2-Picoline-5-boronic acid2-Methyl-5-pyridinylboronic acid6-Methylpyridin-3-ylboronic acidMFCD06801736(6-methyl-3-pyridyl)boronic acid(6-methyl-3-pyridinyl)boronic acid

名称をさらに表示

2-ピコリン-5-ボロン酸2-メチル-5-ピリジニルボロン酸2-Methyl-5-boronic acid2-Picoline-5-boronicaci2-picolin-5-boronic acid2-Methyl-5-pyridine acid6-Methylpyridine-3-Boronic2-methyl-5-pydineboronic acid2-METHYL-5-PYRIDINEBORONIC ACID

Boronic acid, (6-methyl-3-pyridinyl)-SCHEMBL1165846-methyl-3-pyridineboronic acid(6-methylpyridin-3-yl)-boronic acidAC-6166NCGC00249570-01AS-18717BCP03648

データベース識別子

CAS: 659742-21-9
PubChem CID: 2763081
DTXSID: DTXSID00984457
EC Number: 689-887-9

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: 110

物理化学的性質

融点: 128 · 128-130°C
沸点: 294.7 · 294.7±42.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO（微量）、メタノール（微量）
外見: 粉
酸解離定数(Pka): 4.27 · 4.27±0.10(Predicted)
色: 白色～薄茶色
安定性: Hygroscopic
InChI: 1S/C6H8BNO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4,9-10H,1H3
InChIKey: MZUSCPDSQJSBSY-UHFFFAOYSA-N
SMILES: Cc1ccc(cn1)B(O)O
CAS データベース: 659742 · 659742-21-9(CAS DataBase Reference)

化学的性質

化学的特性White to off-white solid

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 2 reports by companies from 2 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

wgk: 3
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用6-Methylpyridine-3-boronic Acid is used in the preparation of various biologically active compound such as phosphoinositide-3-kinases (PI3K) and c-jun N-terminal kinase (JNK) inhibitors.