3-ヒドロキシピリジン
3-Hydroxypyridine
基本情報
- CAS
109-00-2- 標準SMILES
Oc1cccnc1- InChIKey
GRFNBEZIAWKNCO-UHFFFAOYSA-N- 分子式
- C5H5NO
- 平均分子量
- 95.1 g/mol
- 単同位体質量
- 95.03711378
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3-pyridinol is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group.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 Ų
- 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
Nitrogen Compounds -> Pyridines
Industrial compound
SpringerMaterials PropertiesChemical shift
LogP0.48
Vapor Pressure0.55 [mmHg]
Physical DescriptionLight tan powder; [Alfa Aesar MSDS]
Ionization Efficiency
Positive
2.76
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section117.3 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1051563]
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)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
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
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
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
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下流製品
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