3-Hydroxypyridine (HCID 7971)

概要

3-pyridinol is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant.

名称と識別子

優先名称: 3-Hydroxypyridine
IUPAC: pyridin-3-ol
現地名: 3-ヒドロキシピリジン
英語名: 3-Hydroxypyridine
分子式: C5H5NO
分子量: 95.1

名称と別名

3-HYDROXYPYRIDINEpyridin-3-ol109-00-23-Pyridinol3-Pyridolbeta-Hydroxypyridinem-Hydroxypyridine4KBE4P5B6SNSC-18470DTXSID1051563CHEBI:87440RefChem:94397

名称をさらに表示

3-ヒドロキシピリジンピリジン-3-オール3-ピリジンオール3-ピリジノール3ヒドロキシピリジン3-ピリドン3‐ピリジノール3-HP2(1H)-PYRIDONEpyridin-3(4H)-oneNSC 184702-PYRIDONB-PYRIDONE

DTXCID5030115203-637-43-Pyridone3-Oxopyridine3-Pyridyl alcohol3-hydroxy-pyridineMFCD00006378.beta.-Hydroxypyridine

データベース識別子

CAS: 109-00-2
PubChem CID: 7971
DTXSID: DTXSID1051563
ChEMBL: CHEMBL237847
ChEBI: CHEBI:87440
UNII: 4KBE4P5B6S
EC Number: 203-637-4
Nikkaji: J1.202.743E、J94.858F

物性

構造計算による物性

XLogP: 0.5
極性表面積: 33.1 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 56

実験および物理化学的性質

Chemical Classes · 2 件

Nitrogen Compounds -> Pyridines

Industrial compound

SpringerMaterials PropertiesChemical shift

LogP0.48

Vapor Pressure0.55 [mmHg]

Physical DescriptionLight tan powder; [Alfa Aesar MSDS]

Ionization Efficiency · 6 件

Positive

2.76

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

物理化学的性質

融点: 125 · 125-128 °C (lit.)
沸点: 280 · 280-281 °C(lit.)
比重(密度): 1.1418 · 1.1418 (rough estimate)
屈折率: 1.5939 · 1.5939 (estimate)
闪点: 173 °C · 173°C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 33 g/リットル · 33g/リットル
外見: 結晶性粉末
酸解離定数(Pka): 4.79 · 4.79, 8.75(at 20℃)
色: ベージュからブラウン
PH: 6 · 6.0-6.5 (33g/l, H2O, 20℃)
水溶解度: 32.26 g/L · 32.26g/L(20℃)
BRN: 105699 · 105699
InChI: 1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
InChIKey: GRFNBEZIAWKNCO-UHFFFAOYSA-N
SMILES: Oc1cccnc1
LogP: 0.48 · 0.480
CAS データベース: 109 · 109-00-2(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Pyridinol(109-00-2)
EPAの化学物質情報: 3 · 3-Pyridinol (109-00-2)

化学的性質

化学的特性white to light yellow crystal. Soluble in alcohol and water, slightly soluble in ether and benzene. It becomes a red solution when it encounters ferric chloride, and it is easy to decompose in the air.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 5.2% (3 of 58) of reports.

Warning

H315 (94.8%): 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 58 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 3-Pyridinol

Status: Active Update: 16-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19717

3-Pyridinol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses anticonvulsant effects in acute intraperitoneal studies of mice; Causes altered sleep time and changes in motor activity in lethal-dose studies; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See 2-Hydroxypyridine.

Hazard Classes and CategoriesSkin Irrit. 2 (94.8%)

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin

安全データ

F: 8
wgk: 3
tsca: TSCA listed
rtecs: UV1144050
hs_code: 29333999
risk_code: 36/37/38-40
化審法: (5)-722
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-37/39-22
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

薬理情報

MeSH Pharmacological ClassificationNaturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

用途と製造

General Manufacturing Information3-Pyridinol: ACTIVE

応用分野

用途有機合成原料。

使用3-Hydroxypyridine (cas# 109-00-2) is a compound useful in organic synthesis.

調製方法 · 2 件

製造方法3-hydroxypyridine was prepared by reacting furfurylamine with H2O2 in the presence of HCl, followed by hydrolysis. The optimal conditions were found as fellows: molar ratio of furfurylamine: HCl : H2O2 = 1 : 5 : 1.1, and H2O2 added dropwisely at 0-5 °C, and then refluxed at 100-105 °C for 0.5 h.

純化方法Crystallise 3-hydroxypyridine from *C6H6, water or EtOH. [Beilstein 21 III/IV 402, 21/2 V 68.]

上流・下流製品情報

上流原料

発煙硫酸ピリジン-3-スルホン酸硫酸水銀(II)

下流製品

ジメチルカルバミド酸3-ピリジニル 3-メトキシピリジン-2-カルボアルデヒド 5-methoxypyridin-3-amine 3-ヒドロキシピコリン酸 2,3-ピリジンジオールピリドスチグミンブロミド 3-ヒドロキシピリジンN-オキシド 2,6-ジブロモピリジン-3-オール 3-ヒドロキシ-2-ピリジンメタノール·塩酸塩 2-クロロ-3-メトキシピリジン 1-ベンジル-3-ピペリドン塩酸塩一水和物

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

南京一化生物科技有限公司13429882898; 13429882898

補足説明 · 1 件

定義ChEBI: 3-Hydroxypyridine is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant.

3-ヒドロキシピリジン

基本情報

概要