CAS 626-03-9 4-Hydroxy-2(1H)-pyridinone (HCID 54696004)

部分構造検索類似構造を探す

基本情報

CAS: 626-03-9
標準SMILES: O=c1cc(O)cc[nH]1
InChIKey: ZEZJPIDPVXJEME-UHFFFAOYSA-N
分子式: C5H5NO2
平均分子量: 111.1 g/mol
単同位体質量: 111.0320284

概要

2,4-Dihydroxypyridine is a pyridone.

名称と識別子

優先名称: 4-Hydroxy-2(1H)-pyridinone
IUPAC: 4-hydroxy-1H-pyridin-2-one
現地名: 2,4-ジヒドロキシピリジン
英語名: 2,4-Dihydroxypyridine
分子式: C5H5NO2
分子量: 111.1

名称と別名

2,4-DIHYDROXYPYRIDINE626-03-92(1H)-Pyridinone, 4-hydroxy-4-Hydroxy-2(1H)-pyridinone2(1H)-Pyridone, 4-hydroxy-DTXSID90274238NSC-37839NSC-119859RefChem:443658DTXCID90196623pyridine-2,4-diol4-Hydroxypyridin-2(1H)-one

名称をさらに表示

2,4-ジヒドロキシピリジン2,4-ピリジンジオール3-デアザウラシル4-ヒドロキシピリジン-2(1H)-オン4-ヒドロキシ-2(1H)-ピリドン4,6-ピリジンジオールピリジン-2,4-ジオール2,4‐ピリジンジオール2,4-ジヒドロキシピリジン, 97%Dihydroxypyridine4-diolNSC 37839NSC 1198592,4-Pridinediol4,6-Pyridinediol

84719-31-32,4-Pyridinediol3-Deazauracil4-Hydroxy-2-pyridone4-hydroxy-1h-pyridin-2-one2-hydroxy-1H-pyridin-4-one2-hydroxypyridin-4(1H)-onePyridine-24-diol

データベース識別子

CAS: 626-03-9、84719-31-3
PubChem CID: 54696004

物性

構造計算による物性

XLogP: -0.4
極性表面積: 49.3 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 169

実験および物理化学的性質

Collision Cross Section119.5 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID90274238]

物理化学的性質

融点: 272 · 272-276 °C (lit.)
沸点: 208.19 °C · 208.19°C (rough estimate)
比重(密度): 1.3113 · 1.3113 (rough estimate)
屈折率: 1.426 · 1.4260 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: DMSO、メタノール
酸解離定数(Pka): 1 · pK1:1.37(+1);pK2:6.45(0);pK3:13(+1) (20°C)
外見: 粉
色: ライトイエロー
水溶解度: 6.211 g/L · 6.211g/L(20℃)
BRN: 108533 · 108533
InChI: InChI=1S/C5H5NO2/c7-4-1-2-6-5(8)3-4/h1-3H,(H2,6,7,8)
InChIKey: ZEZJPIDPVXJEME-UHFFFAOYSA-N
SMILES: C1(=O)NC=CC(O)=C1
CAS データベース: 626 · 626-03-9(CAS DataBase Reference)

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 48 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: UV1146800
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
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 · 4 件

用途有機合成原料。

説明2,4-Dihydroxypyridine belongs to the class of organic compounds known as pyridinones. Pyridinones are compounds containing a pyridine ring, which bears a ketone. This compound has been identified in human blood. 2,4-dihydroxypyridine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Dihydroxypyridine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

使用2,4-Dihydroxypyridine (3-deazauracil) was used in the synthesis of diazaphenoxathiin skeleton.

一般的な説明2,4-Dihydroxypyridine (3-deazauracil) is a potent inhibitor of dihydrouracil dehydrogenase.