3',4'-Dihydroxyacetophenone (HCID 14530)

概要

3,4-dihydroxyacetophenone is a member of acetophenones. It has a role as a metabolite.

名称と識別子

優先名称: 3',4'-Dihydroxyacetophenone
IUPAC: 1-(3,4-dihydroxyphenyl)ethanone
現地名: 3',4'-ジヒドロキシアセトフェノン
英語名: 3,4-Dihydroxyacetophenone
分子式: C8H8O3
分子量: 152.15

名称と別名

3',4'-Dihydroxyacetophenone1197-09-71-(3,4-Dihydroxyphenyl)ethanone3,4-DIHYDROXYACETOPHENONEQingxintongAcetopyrocatechol4-AcetylpyrocatecholEthanone, 1-(3,4-dihydroxyphenyl)-4-Acetopyrocatechol1-(3,4-dihydroxyphenyl)ethan-1-one07OQ35LVBKDTXSID30152546

名称をさらに表示

3',4'-ジヒドロキシアセトフェノンアセチルピロカテコール4-アセチルピロカテコール1-(3,4-ジヒドロキシフェニル)エタノン3,4-ジヒドロキシアセトフェノン4-アセトカテコール4-アセチルカテコール1-(3,4-ジヒドロキシフェニル)エタン-1-オン3′,4′-ジヒドロキシアセトフェノンPungenolFEMA 3662Acetylpyrocatechol

CHEBI:19868RefChem:90232DTXCID4075037670-471-04-AcetocatecholAcetophenone-3',4'-dihydroxyMFCD00016439UNII-07OQ35LVBK

データベース識別子

CAS: 1197-09-7
PubChem CID: 14530
DTXSID: DTXSID30152546
ChEMBL: CHEMBL243161
ChEBI: CHEBI:69446
UNII: 07OQ35LVBK
EC Number: 670-471-0
Nikkaji: J7.452G

物性

構造計算による物性

XLogP: 1.5
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 155

実験および物理化学的性質

Chemical ClassesIndustrial compound

Melting Point116 °C

Physical DescriptionSolid

物理化学的性質

融点: 117 °C · 117 °C
沸点: 127 · 127-133 °C(Press: 11 Torr)
比重(密度): 1.291 · 1.291±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（可溶）、メタノール（微量）
酸解離定数(Pka): 8 · 8.00±0.18(Predicted)
外見: 個体
色: オフホワイトからベージュ
InChI: InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
InChIKey: UCQUAMAQHHEXGD-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(O)C(O)=C1)C
LogP: 1.056 · 1.056 (est)
CAS データベース: 1197 · 1197-09-7(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,4-Dihydroxyacetophenone(1197-09-7)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 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 (25%)

安全データ

rtecs: KM5775200
hs_code: 2914390090
risk_code: 36/37/38
化審法: (3)-1250, (3)-2941
hazard_code: Xi
safety_code: 26-36-36/37
hazard_class: IRRITANT

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.

Drugs or agents which antagonize or impair any mechanism leading to blood platelet aggregation, whether during the phases of activation and shape change or following the dense-granule release reaction and stimulation of the prostaglandin-thromboxane system.

Cellular LocationsCytoplasm

応用分野

使用3'',4''-Dihydroxyacetophenone is an active constituent of Chinese medicine and also has antimelanogenic actiivity.

調製方法

製造方法Preparation by Fries rearrangement of pyrocatechol diacetate with aluminium chloride in nitrobenzene between 75° and 95° (80%)(43%)or in chlorobenzene at 80° (83%).