3-Hydroxy-2-nitropyridine (HCID 27057)

概要

structure in first source

名称と識別子

優先名称: 3-Hydroxy-2-nitropyridine
IUPAC: 2-nitropyridin-3-ol
現地名: 3-ヒドロキシ-2-ニトロピリジン
英語名: 3-Hydroxy-2-nitropyridine
分子式: C5H4N2O3
分子量: 140.1

名称と別名

3-Hydroxy-2-nitropyridine15128-82-22-Nitro-3-pyridinol3-PYRIDINOL, 2-NITRO-UU357X85YBNSC-97501DTXSID6022264RefChem:502346DTXCID002264239-191-2604-788-22-Nitropyridin-3-ol

名称をさらに表示

3-ヒドロキシ-2-ニトロピリジン2-ニトロ-3-ピリジノール2-ニトロピリジン-3-オール2‐ニトロピリジン‐3‐オ-ル3‐ヒドロキシ‐2‐ニトロピリジン3-ヒドロキシ-2-ニトロピリジン, 98%2-nitro-3-pyridinoTIMTEC-BB SBB0041683-Hydroxy-2-nitropyrCrizotinib Impurity 82-nitro-3-pyridinolate3-Hydroxy-2-Nitropyrine

2-Nitro-3-hydroxypyridine15128-08-2MFCD00006258UNII-UU357X85YBNSC 975012-Nitro-pyridin-3-olAKOS000120717BP-11548

データベース識別子

CAS: 15128-82-2
PubChem CID: 27057
DTXSID: DTXSID6022264
UNII: UU357X85YB
EC Number: 239-191-2、604-788-2
Nikkaji: J3.776A

物性

構造計算による物性

XLogP: 1.2
極性表面積: 78.9 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 133

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 69 · 69-71 °C (lit.)
沸点: 256.56 °C · 256.56°C (rough estimate)
比重(密度): 1.5657 · 1.5657 (rough estimate)
屈折率: 1.48 · 1.4800 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMSO（微量）、メタノール（微量、加温）
外見: 結晶性粉末
酸解離定数(Pka): 0.31 · 0.31±0.22(Predicted)
色: 黄色
BRN: 124473 · 124473
InChI: InChI=1S/C5H4N2O3/c8-4-2-1-3-6-5(4)7(9)10/h1-3,8H
InChIKey: QBPDSKPWYWIHGA-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=NC=CC=C1O
CAS データベース: 15128 · 15128-82-2(CAS DataBase Reference)
EPAの化学物質情報: 3 · 3-Hydroxy-2-nitropyridine (15128-82-2)

化学的性質

化学的特性yellow crystalline powder

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 63 reports by companies from 8 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 CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
rtecs: UU7715000
毒性: mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04089,
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36
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

用途有機合成原料。

使用3-Hydroxy-2-nitropyridine may be used in the synthesis of novel sulfonates that are potent inhibitors of cell proliferation and tubulin polymerization.

調製方法 · 1 件

製造方法Synthesis of 3-hydroxy-2-nitropyridine: add 10g of 3-hydroxypyridine, 80ml of ethyl acetate, 4.2g of KNO3 and 21ml of acetic anhydride into a 250mL three-necked flask, and heat at 45°C with magnetic stirring After the reaction is completed, it is cooled to room temperature, filtered with suction, washed with a small amount of ethyl acetate for 1 to 2 times, the filtrate is taken to adjust the pH to neutrality with saturated NaOH solution, and extracted with ethyl acetate for 3 to 4 times. , take the extract and add activated carbon and heat under reflux for 1 hour, cool and filter, take the filtrate, dry with anhydrous magnesium sulfate, filter, concentrate on a rotary evaporator, and dry in a drying oven. 11.9 g of 3-hydroxy-2-nitropyridine was obtained with a yield of 81%.