CAS 5975-12-2 2,4-Dichloro-3-nitropyridine (HCID 10535773)

基本情報

CAS: 5975-12-2
標準SMILES: O=[N+]([O-])c1c(Cl)ccnc1Cl
InChIKey: RTXYIHGMYDJHEU-UHFFFAOYSA-N
分子式: C5H2Cl2N2O2
平均分子量: 192.98 g/mol
単同位体質量: 191.9493327

名称と識別子

優先名称: 2,4-Dichloro-3-nitropyridine
IUPAC: 2,4-dichloro-3-nitropyridine
現地名: 2,4-ジクロロ-3-ニトロピリジン
英語名: 2,4-Dichloro-3-nitropyridine
分子式: C5H2Cl2N2O2
分子量: 192.99

名称と別名

2,4-Dichloro-3-nitropyridine5975-12-2DTXSID50441383RefChem:246208DTXCID50392205688-499-72,4-dichloro-3-nitro-pyridineMFCD09261088PYRIDINE, 2,4-DICHLORO-3-NITRO-2.4-dichloro-3-nitropyridinePB25128AC-22842

名称をさらに表示

2,4-ジクロロ-3-ニトロピリジン0/2/754-dichloro-3-nitro-4-Dichloro-3-nitropyridine2,4-dichloronitro pyridine2,4-Dichloro-3-nitropyridine-22,4-Dichloro-3-nitropyridine 98%2,4-Dichloro-3-nitropyridine ISO 9001：2015 REACH

SY014839FT-0649164SCHEMBL2029272,4-Dichloro-3-nitropyridine;SCHEMBL29467174CS-B01032,4-Dichloro-3-nitropyridine, AldBBL100953

データベース識別子

CAS: 5975-12-2
PubChem CID: 10535773
DTXSID: DTXSID50441383
EC Number: 688-499-7
Nikkaji: J2.915.162H

物性

構造計算による物性

XLogP: 2.3
極性表面積: 58.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 161

物理化学的性質

融点: 61.5 · 61.5-62 °C
沸点: 285.7 · 285.7±35.0 °C(Predicted)
比重(密度): 1.629 · 1.629±0.06 g/cm3(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): -2.49 · -2.49±0.10(Predicted)
色: White to Orange to Green
InChI: InChI=1S/C5H2Cl2N2O2/c6-3-1-2-8-5(7)4(3)9(10)11/h1-2H
InChIKey: RTXYIHGMYDJHEU-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC(Cl)=C1[N+]([O-])=O

化学的性質

化学的特性Light yellow needles

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 4.3% (2 of 46) of reports.

Warning

H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (93.5%): 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 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 46 reports by companies.；There are 7 notifications provided by 44 of 46 reports by companies with hazard statement code(s).；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

Regulatory InformationStatus: Active Update: 07-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32695

Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)；Eye Irrit. 2A (95.7%)；STOT SE 3 (93.5%)

法規制情報

Regulatory InformationStatus: Active Update: 07-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32695

安全データ

hs_code

化学と産業

応用分野 · 2 件

説明2,4-Dichloro-3-nitropyridine is a halogenated pyridinium salt that has been shown to inhibit the influenza virus in vitro. This compound is also reactive with nucleophilic groups such as amines, alcohols, and thiols. 2,4-Dichloro-3-nitropyridine has been used for the synthesis of quinoline derivatives that have potential applications in autoimmune diseases or cancer. 2,4-Dichloro-3-nitropyridine has also been found to be an inhibitor of tumor necrosis factor alpha (TNFα) production by LPS stimulated human monocytes.

使用2,4-Dichloro-3-nitropyridine is a reactant in the discovery of Imigliptin, a novel selective dipeptidyl peptidase IV (DPP-4) inhibitor used in the treatment of type 2 diabetes.