CAS 1692-25-7 3-Pyridinylboronic acid (HCID 2734378)

基本情報

CAS: 1692-25-7
標準SMILES: OB(O)c1cccnc1
InChIKey: ABMYEXAYWZJVOV-UHFFFAOYSA-N
分子式: C5H6BNO2
平均分子量: 122.92 g/mol
単同位体質量: 123.0491586

名称と識別子

優先名称: 3-Pyridinylboronic acid
IUPAC: pyridin-3-ylboronic acid
現地名: 3-ピリジルボロン酸
英語名: 3-Pyridylboronic acid
分子式: C5H6BNO2
分子量: 122.92

名称と別名

3-pyridinylboronic acidRefChem:406909Pyridine-3-boronic acid1692-25-7pyridin-3-ylboronic acid3-Pyridylboronic Acid3-Pyridineboronic acid(pyridin-3-yl)boronic acidBoronic acid, B-3-pyridinyl-MFCD00674177(3-pyridinyl)boronic acidpyridine-3-boronicacid

名称をさらに表示

3-ピリジルボロン酸ピリジン-3-ボロン酸ピリジン‐3‐ボロン酸3-ピリジンボロン酸3-ピリジニルボロン酸(3-ピリジル)ボロン酸(3-ピリジニル)ボロン酸(3-ピリジニル)ジヒドロキシボラン3-ピリジルボラン酸(ピリジン-3-イル)ボロン酸3-(ジヒドロキシボリル)ピリジン3-PyridyLDFD3AKOS BRN-0272Pyridine-3-acid3-Boronopyridine

B-3-Pyridinylboronic acidpyridin-3-yl-boronic acid3-Pyridineboronic acid (contains varying amounts of Anhydride)3-pyridineboronicBoronic acid, 3-pyridinyl-pyridin-3-yl-3-boronic acidpyridine 3-boronic acid(3-pyridyl)boronic acid

データベース識別子

CAS: 1692-25-7
PubChem CID: 2734378
DTXSID: DTXSID30370268
ChEMBL: CHEMBL3236605
UNII: BV5Q59CY4T
EC Number: 605-544-8
Nikkaji: J806.559D

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: 9
形式電荷: 0
複雑度: 89

物理化学的性質

融点: 300 °C · >300 °C (lit.)
沸点: 308.8 · 308.8±34.0 °C(Predicted)
比重(密度): 1.22 · 1.22±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: メタノールにわずかに溶ける。
外見: 粉末、結晶および/またはチャンク
酸解離定数(Pka): 4 · 4.00±0.10(Predicted)
色: 白から黄橙色
BRN: 471943 · 471943
InChI: InChI=1S/C5H6BNO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8-9H
InChIKey: ABMYEXAYWZJVOV-UHFFFAOYSA-N
SMILES: C1=NC=CC=C1B(O)O
CAS データベース: 1692 · 1692-25-7(CAS DataBase Reference)

化学的性質

化学的特性Light Yellow Powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (91.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (91.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 12 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (25%)；Skin Irrit. 2 (91.7%)；Eye Irrit. 2A (91.7%)；STOT SE 3 (83.3%)

安全データ

wgk: 3
PRTR法: 第一種指定化学物質
hs_code: 29349990
risk_code: 36/37/38-22-34-11
hazard_code: Xn,Xi,C,F
hazard_note: Irritant
safety_code: 36/37/39-3-26-45-16
hazard_class: IRRITANT, KEEP COLD
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用3-Pyridylboronic acid is a reagent used for• ;Phosphine-free Suzuki-Miyaura cross-coupling reactions 1 ;Regioselective Suzuki-Miyaura coupling and tandem palladium-catalyzed intramolecular aminocarbonylation and annulation 2 ;N-arylation using copper acetylacetonate catalyst 3 ;Copper-mediated cyanation and regioselective cyanation of electron-rich benzenes 4 Reagent use in Preparation of • ;New linear poly(phenylpyridyl) chains by Suzuki coupling 5 ;Oligopyridyl foldamers as mimics of a-helix twist 6 ;Many highly significant therapeutic enzymatic and kinase inhibitors and r