5-(Methylsulphonyl)pyridine-3-boronic acid

HCID 44119381

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 913836-01-8
標準SMILES: CS(=O)(=O)c1cncc(B(O)O)c1
InChIKey: YGXNPQDXWDCWET-UHFFFAOYSA-N
分子式: C6H8BNO4S
平均分子量: 201.01 g/mol
単同位体質量: 201.02670914

名称と識別子

優先名称: 5-(Methylsulphonyl)pyridine-3-boronic acid
IUPAC: (5-methylsulfonyl-3-pyridinyl)boronic acid
英語名: 5-(METHYLSULFONYL)-3-PYRIDINEBORONIC ACID
分子式: C6H8BNO4S
分子量: 201.01

名称と別名

5-(Methylsulphonyl)pyridine-3-boronic acidB-[5-(methylsulfonyl)-3-pyridinyl]Boronic acidB-(5-(Methylsulfonyl)-3-pyridinyl)boronic acidRefChem:531412685-589-8913836-01-85-(Methylsulfonyl)pyridine-3-boronic acid5-(methylsulfonyl)-3-pyridineboronic acid(5-methylsulfonylpyridin-3-yl)boronic acidMFCD08689536(5-(methylsulfonyl)pyridin-3-yl)boronic acid5-(methylsulfonyl)pyridin-3-ylboronic acid

名称をさらに表示

5-(Methylsulphonyl)pyridine-3-boronic5-(Methylsulphonyl)pyridine-3-boronicacid98%5-(Methylsulphonyl)pyridine-3-boronic acid 98%5-(Methylsulfonyl)pyridine-3-boronic acid, 98%,Boronic acid, B-[5-(methylsulfonyl)-3-pyridinyl]-

[5-(methylsulfonyl)pyridin-3-yl]boronic acidBoronicacid, B-[5-(methylsulfonyl)-3-pyridinyl]-(5-METHANESULFONYLPYRIDIN-3-YL)BORONIC ACID(5-methylsulfonyl-3-pyridyl)boronic acidSCHEMBL247773DTXSID50657189YGXNPQDXWDCWET-UHFFFAOYSA-NAKOS015852523

データベース識別子

CAS: 913836-01-8
PubChem CID: 44119381
DTXSID: DTXSID50657189
EC Number: 685-589-8

物性

構造計算による物性

極性表面積: 95.9 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 260

物理化学的性質

融点: 123 · 123-125
沸点: 523.8 · 523.8±60.0 °C(Predicted)
比重(密度): 1.47 · 1.47±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 5.46 · 5.46±0.10(Predicted)
色: White
InChI: InChI=1S/C6H8BNO4S/c1-13(11,12)6-2-5(7(9)10)3-8-4-6/h2-4,9-10H,1H3
InChIKey: YGXNPQDXWDCWET-UHFFFAOYSA-N
SMILES: B(C1=CC(S(C)(=O)=O)=CN=C1)(O)O
CAS データベース: 913836 · 913836-01-8

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.