5-ニトロキノリン

5-Nitroquinoline

HCID 11829

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 607-34-1
標準SMILES: O=[N+]([O-])c1cccc2ncccc12
InChIKey: NDDZXHOCOKCNBM-UHFFFAOYSA-N
分子式: C9H6N2O2
平均分子量: 174.16 g/mol
単同位体質量: 174.04292743

概要

structure given in first source

名称と識別子

優先名称: 5-Nitroquinoline
IUPAC: 5-nitroquinoline
現地名: 5-ニトロキノリン
英語名: 5-Nitroquinoline
分子式: C9H6N2O2
分子量: 174.16

名称と別名

5-Nitroquinoline607-34-1QUINOLINE, 5-NITRO-XHP5J23AZ5DTXSID8075255NSC-65583RefChem:103276DTXCID1042861210-134-3MFCD000067905-Nitro-quinolineEINECS 210-134-3

名称をさらに表示

5-ニトロキノリンAKOS 922735-NitroquinoL5-Nitrochinolin5-nitro-quinolinQuinoline,5-nitro-5-Nitroquinoline>5-Nitroquinoline,99%5-NITROQUINOLINE 98+%5-Nitro-1-azanaphthalene

NSC 655835-Nitroquinoline, 99%UNII-XHP5J23AZ5SCHEMBL827685CHEMBL164449STL196608PS-4966SB67468

データベース識別子

CAS: 607-34-1
PubChem CID: 11829
DTXSID: DTXSID8075255
ChEMBL: CHEMBL164449
UNII: XHP5J23AZ5
EC Number: 210-134-3
Nikkaji: J2.986F

物性

構造計算による物性

XLogP: 1.9
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: 13
形式電荷: 0
複雑度: 202

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

LogP1.86

Solubility16.3 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 71 · 71-73 °C (lit.)
沸点: 70 · 70-73°C
比重(密度): 1.219 · 1.2190 (estimate)
屈折率: 1.682 · 1.6820 (rough estimate)
貯蔵温度: Inert atmosphere,Room Temperature
水溶解度: Slightly soluble in water
外見: powder to crystal
酸解離定数(Pka): 2.8 · 2.80±0.12(Predicted)
色: EtOH (aq) からプレート
InChI: InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H
InChIKey: NDDZXHOCOKCNBM-UHFFFAOYSA-N
SMILES: N1C2C(=C([N+]([O-])=O)C=CC=2)C=CC=1
CAS データベース: 607 · 607-34-1(CAS DataBase Reference)
NISTの化学物質情報: 5 · Quinoline, 5-nitro-(607-34-1)
EPAの化学物質情報: 5 · 5-Nitroquinoline (607-34-1)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
rtecs: VC1850000
毒性: mmo-sat 10 mg/plate MUREAV 92,29,82
hs_code: 29334900
risk_code: 20/21/22-40-68-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 7-22-36-45-36/37/39-26
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

用途有機合成原料。

使用5-Nitroquinoline serves as a substrate for aldehyde oxidase to study oxidative and reductive transformations, including the monitoring of product formation and relative percent activity in the presence of inhibitors such as hydralazine[6].

調製方法

純化方法Crystallise 5-nitroquinoline from pentane, then from *benzene. The hydrochloride has m 224o and the picrate has m 206o, 214o(from MeOH). [Beilstein 20 H 371, 20 II 235, 20 III/IV 3397.]