6-(ヒドロキシメチル)ピリジン-3-ボロン酸

6-(Hydroxymethyl)pyridine-3-boronic acid

HCID 44118255

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 913835-98-0
標準SMILES: OCc1ccc(B(O)O)cn1
InChIKey: MSUQKXAJTUAESD-UHFFFAOYSA-N
分子式: C6H8BNO3
平均分子量: 152.95 g/mol
単同位体質量: 153.05972352

名称と識別子

優先名称: 6-(Hydroxymethyl)pyridine-3-boronic acid
IUPAC: [6-(hydroxymethyl)-3-pyridinyl]boronic acid
現地名: 6-(ヒドロキシメチル)ピリジン-3-ボロン酸
英語名: 2-(Hydroxymethyl)pyridine-5-boronic acid
分子式: C6H8BNO3
分子量: 152.94

名称と別名

6-(Hydroxymethyl)pyridine-3-boronic acidRefChem:539739640-204-2913835-98-0(6-(Hydroxymethyl)pyridin-3-yl)boronic acid2-(HYDROXYMETHYL)PYRIDINE-5-BORONIC ACID[6-(hydroxymethyl)pyridin-3-yl]boronic acidMFCD09027230Boronicacid, B-[6-(hydroxymethyl)-3-pyridinyl]-[6-(hydroxymethyl)-3-pyridyl]boronic acidSCHEMBL428618SCHEMBL29590241

名称をさらに表示

6-(ヒドロキシメチル)ピリジン-3-ボロン酸6-(Hydroxymethyl)pyridine-3-boronic6-(hydroxymethyl)-pyridin-3-boronic acid6-(HYDROXYMETHYL)-3-PYRIDINEBORONIC ACID(6-(Hydroxymethyl)pyridin-3-yl)boronicaci6-(Hydroxymethyl)pyridine-3-boronicacid95%6-(Hydroxymethyl)pyridine-3-boronic acid 97%

DTXSID60656800MSUQKXAJTUAESD-UHFFFAOYSA-NAKOS006344730FD10242AS-66050SY033340CS-0088413F209116

データベース識別子

CAS: 913835-98-0
PubChem CID: 44118255
DTXSID: DTXSID60656800
EC Number: 640-204-2

物性

構造計算による物性

極性表面積: 73.6 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 122

物理化学的性質

沸点: 384 · 384.0±52.0 °C(Predicted)
比重(密度): 1.34 · 1.34±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 3.96 · 3.96±0.10(Predicted)
外見: solid
色: Beige
InChI: 1S/C6H8BNO3/c9-4-6-2-1-5(3-8-6)7(10)11/h1-3,9-11H,4H2
InChIKey: MSUQKXAJTUAESD-UHFFFAOYSA-N
SMILES: OCc1ccc(cn1)B(O)O

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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.