CAS 174669-73-9 2-Fluoropyridine-3-boronic acid (HCID 2783270)

基本情報

CAS: 174669-73-9
標準SMILES: OB(O)c1cccnc1F
InChIKey: YUHZIUAREWNXJT-UHFFFAOYSA-N
分子式: C5H5BFNO2
平均分子量: 140.91 g/mol
単同位体質量: 141.0397367

名称と識別子

優先名称: 2-Fluoropyridine-3-boronic acid
IUPAC: (2-fluoro-3-pyridinyl)boronic acid
現地名: 2-フルオロピリジン-3-ボロン酸
英語名: 2-Fluoro-3-pyridylboronic acid
分子式: C5H5BFNO2
分子量: 140.91

名称と別名

2-Fluoropyridine-3-boronic acidRefChem:472663626-841-9174669-73-9(2-fluoropyridin-3-yl)boronic Acid2-Fluoro-3-pyridylboronic acid2-fluoro-3-pyridineboronic acid2-fluoropyridin-3-ylboronic acid(2-fluoro-3-pyridyl)boronic acidMFCD03411557BORONIC ACID, B-(2-FLUORO-3-PYRIDINYL)-2-fluoropyridin-3-yl-3-boronic acid

名称をさらに表示

2-フルオロピリジン-3-ボロン酸2-フルオロ-3-ピリジルボロン酸2‐フルオロピリジン‐3‐ボロン酸2-フルオロピリジン-3-ボロン酸 HYDRATE2-フルオロ-3-ピリジンボロン酸2-フルオロピリジン-3-イルボロン酸2-フルオロピリジン-3-ボロン酸, 97%AKOS BRN-0506JACS-174669-73-92-Fluoro-3-pyridylboronic3-Borono-2-fluoropyridine2-Fluoropyridine-3-boronicuoro-3-pyridineboronic acid

2-fluoropryridine-3-boronic acid(2-fluoro-3-pyridinyl)boronic acidBORONIC ACID, (2-FLUORO-3-PYRIDINYL)-2-fluoro-3-pyridinylboronic acidSCHEMBL281652-fluoro-pyridyl boronic acidorb29401182-fluoropyridine 3-boronic acid

データベース識別子

CAS: 174669-73-9
PubChem CID: 2783270
DTXSID: DTXSID30382548
ChEMBL: CHEMBL3236608
EC Number: 626-841-9
Nikkaji: J1.702.371C

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: 4
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 114

物理化学的性質

融点: 274 · 274-283 °C
沸点: 322.6 · 322.6±52.0 °C(Predicted)
比重(密度): 1.34 · 1.34±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
溶解性: soluble in Methanol
外見: 個体
酸解離定数(Pka): 6.68 · 6.68±0.58(Predicted)
色: 白い
BRN: 9119935 · 9119935
InChI: 1S/C5H5BFNO2/c7-5-4(6(9)10)2-1-3-8-5/h1-3,9-10H
InChIKey: YUHZIUAREWNXJT-UHFFFAOYSA-N
SMILES: OB(O)c1cccnc1F
CAS データベース: 174669 · 174669-73-9(CAS DataBase Reference)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 48 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

安全データ

wgk: 3
tsca: No
PRTR法: 第一種指定化学物質
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Reactant involved in:Heterocyclization eith α-oxocarboxylic acidsSuzuki-Miyaura coupling reactionsAdditionally used as a precursor to biologically active molecules including:Heteroaryl benzylureas with glycogen synthase kinase 3 inhibitory activityCarboxyindoles with HCV NS5B polymerase inhibitory activityPyrazolyl- and thienyl-aminohydantoins with BACE1 inhibitory activity