3-メトキシ-5-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ピリジン

3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

HCID 3866161CAS 445264-60-8

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cncc(B2OC(C)(C)C(C)(C)O2)c1
InChIKey: HENXUFOAGXNWKH-UHFFFAOYSA-N
分子式: C12H18BNO3
平均分子量: 235.09 g/mol
単同位体質量: 235.13797384

名称と識別子

優先名称: 3-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC: 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
現地名: 3-メトキシ-5-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ピリジン
英語名: 3-Methoxypyridine-5-boronic acid pinacol ester
分子式: C12H18BNO3
分子量: 235.09

名称と別名

445264-60-83-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridineDTXSID10397599RefChem:280426DTXCID40348458834-020-33-Methoxypyridine-5-boronic acid pinacol ester5-Methoxy-3-pyridineboronic acid pinacol ester3-Methoxy-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine3-Methoxy-5-pyridineboronic acid pinacol esterMFCD03412068Pyridine, 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-

名称をさらに表示

3-メトキシ-5-(4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン-2-イル)ピリジン3‐メトキシピリジン‐5‐ボロン酸ピナコールエステル2-(5-メトキシ-3-ピリジル)-4,4,5,5-テトラメチル-1,3,2-ジオキサボロラン3-メトキシピリジン-5-ボロン酸ピナコールエステル5-methoxypyridine-3-boryl ester5-methoxy-3-pyridine borate acidpyridineboronic acid pinacol ester5-Methoxy-3-pyridylboronic Acid Pinacol Ester(3-Methoxypyridin-5-yl)boronic acid pinacol est(3-Methoxypyridin-5-yl)boronic acid pinacol ester

(5-METHOXYPYRIDIN-3-YL)BORONIC ACID PINACOL ESTER5-Methoxypyridine-3-boronic acid, pinacol ester3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyridine5-Methoxypyridine-3-boronic acid pinacol esterMethoxypyridine-3-boronic acid,pinacolesterFT-06947713-METHOXY-5-(PINACOLBORANATO)PYRIDINE

データベース識別子

CAS: 445264-60-8
PubChem CID: 3866161
DTXSID: DTXSID10397599
EC Number: 834-020-3

物性

構造計算による物性

極性表面積: 40.6 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 17
形式電荷: 0
複雑度: 267

物理化学的性質

融点: 100 · 100-108℃
沸点: 346.34 · 346.340±27.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.067 · 1.067±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder to crystal
酸解離定数(Pka): 4.786 · 4.786±0.10(predicted)
色: White to Almost white
InChI: 1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-6-10(15-5)8-14-7-9/h6-8H,1-5H3
InChIKey: HENXUFOAGXNWKH-UHFFFAOYSA-N
SMILES: COc1cncc(c1)B2OC(C)(C)C(C)(C)O2

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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.