2-メチルピリジン-3-イルボロン酸

2-Methylpyridine-3-boronic acid

HCID 20111647

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 899436-71-6
標準SMILES: Cc1ncccc1B(O)O
InChIKey: TWKMYNQPIICYNV-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-3-boronic acid
IUPAC: (2-methyl-3-pyridinyl)boronic acid
現地名: 2-メチルピリジン-3-イルボロン酸
英語名: 2-Methylpyridine-3-boronic acid
分子式: C6H8BNO2
分子量: 136.94

名称と別名

2-METHYLPYRIDINE-3-BORONIC ACIDRefChem:476228812-429-8899436-71-6(2-methylpyridin-3-yl)boronic acid2-Methyl-3-pyridinylboronic acid2-Methylpyridin-3-ylboronic acidMFCD073688252-methyl-3-pyridineboronic acidBoronic acid, B-(2-methyl-3-pyridinyl)-DTXSID806025812-methylpyridin-3-yl-3-boronic acid

名称をさらに表示

2-メチルピリジン-3-イルボロン酸2-メチルピリジン-3-ボロン酸3-Borono-2-methylpyridine2-PICOLINE-3-BORONIC ACID2-Methylpyridine-3-boronic aci2-Methylpyridine-3-boronic acid 96%2-Methylpyridine-3-boronic acid, tech

2-Methyl-3-pyridinylboronic acid(Lithium salt)EN300-316427(2-methyl-3-pyridyl)boronic acid2-Methyl-3-pyridinyl boronic acid(2-methyl-3-pyridinyl)boronic acidBoronic acid, (2-methyl-3-pyridinyl)-SCHEMBL586439SCHEMBL29515564

データベース識別子

CAS: 899436-71-6
PubChem CID: 20111647
DTXSID: DTXSID80602581
EC Number: 812-429-8

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

沸点: 303.6 · 303.6±44.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 4.08 · 4.08±0.58(Predicted)
外見: solid
色: tan
InChI: InChI=1S/C6H8BNO2/c1-5-6(7(9)10)3-2-4-8-5/h2-4,9-10H,1H3
InChIKey: TWKMYNQPIICYNV-UHFFFAOYSA-N
SMILES: B(C1=CC=CN=C1C)(O)O
CAS データベース: 899436 · 899436-71-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.