4'-Hydroxydiclofenac (HCID 116545)

概要

4'-hydroxydiclofenac is a monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It is functionally related to a diclofenac.

名称と識別子

優先名称: 4'-Hydroxydiclofenac
IUPAC: 2-[2-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
現地名: 2-(4-ヒドロキシ-2,6-ジクロロアニリノ)ベンゼン酢酸
英語名: 2-[((2',6'-Dichloro-4'-hydroxy)phenyl)amino]benzeneacetic acid
分子式: C14H11Cl2NO3
分子量: 312.15

名称と別名

4'-Hydroxydiclofenac64118-84-94'-Hydroxy Diclofenac4-hydroxy diclofenac(o-(2,6-Dichloro-4-hydroxyanilino)phenyl)acetic acidCHEBI:596132-(2-((2,6-Dichloro-4-hydroxyphenyl)amino)phenyl)acetic acidNJF5O599EF4'-OH DCF4'-HYDROXY-DICLOFENAC{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acidBRN 4198042

名称をさらに表示

2-(2,6-ジクロロ-4-ヒドロキシフェニルアミノ)ベンゼン酢酸4'-ヒドロキシジクロフェナック2-[(2,6-ジクロロ-4-ヒドロキシフェニル)アミノ]ベンゼン酢酸2-(2,6-ジクロロ-4-ヒドロキシアニリノ)ベンゼン酢酸4'-ヒドロキシジクロフェナク2-(4-ヒドロキシ-2,6-ジクロロアニリノ)ベンゼン酢酸[2-(2,6-ジクロロ-4-ヒドロキシアニリノ)フェニル]酢酸4′-ヒドロキシジクロフェナック4′-ヒドロキシジクロフェナク[2-[(2,6-ジクロロ-4-ヒドロキシフェニル)アミノ]フェニル]酢酸2-{2-[(2,6-ジクロロ-4-ヒドロキシフェニル)アミノ]フェニル}酢酸4-OHD4'-OHDHydroxydiclofenac4-HYDROXY DICLOFECDiclofenac Impurity 15DICLOFENAC, 4'-HYDROXY-4'-HYDROXYDICLOFENAC STANDARD4′-Hydroxydiclofenac solution

Benzeneacetic acid, 2-((2,6-dichloro-4-hydroxyphenyl)amino)-2-[(2,6-Dichloro-4-hydroxyphenyl)amino]benzeneacetic AcidCHEMBL1030HYDROXYDICLOFENAC, 4'-DTXSID402143262-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}acetic acid2-((2,6-Dichloro-4-hydroxyphenyl)amino)benzeneacetic acid(2-((2,6-dichloro-4-hydroxyphenyl)amino)phenyl)acetic acid

データベース識別子

CAS: 1189656-64-1、64118-84-9
PubChem CID: 116545
DTXSID: DTXSID40214326
ChEMBL: CHEMBL1030
ChEBI: CHEBI:59613
UNII: NJF5O599EF
EC Number: 626-698-2、802-396-8
Nikkaji: J341.698D

物性

構造計算による物性

XLogP: 3.7
極性表面積: 69.6 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 20
形式電荷: 0
複雑度: 330

実験および物理化学的性質

DrugsPharmaceuticals -> Metabolite of Diclofenac

LogP3.7

物理化学的性質

融点: 178 · 178-185°C dec.
沸点: 432.7 · 432.7±45.0 °C(Predicted)
比重(密度): 1.52 · 1.520±0.06 g/cm3(Predicted)
闪点: 2 ℃ · 2℃
貯蔵温度: -20 °C · -20°C
溶解性: DMSO、エタノールまたはメタノールに可溶
酸解離定数(Pka): 4.17 · 4.17±0.10(Predicted)
外見: Solid
色: White to off-white
BRN: 4198042 · 4198042
安定性: Light Sensitive
主な用途: 臨床検査
InChI: 1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)
InChIKey: KGVXVPRLBMWZLG-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccccc1Nc2c(Cl)cc(O)cc2Cl

化学的性質

化学的特性Light Violet Solid

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

危険有害性情報

Hazard Classes and Categories · 2 件

Acute Tox. 3 (100%)

安全データ

wgk: 3
rtecs: AG6542800
ridadr: UN 2811 6.1/PG 3
risk_code: 25-37/38-41-50/53-36-20/21/22-11
hazard_code: T,N,Xn,F
safety_code: 26-39-45-60-61-36/37-16
hazard_class: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Metabolism/Metabolites4'-hydroxydiclofenac has known human metabolites that include (2S,3S,4S,5R)-6-[4-[2-(carboxymethyl)anilino]-3,5-dichlorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid and 2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetic acid.

Tissue LocationsKidney

Cellular LocationsExtracellular

Metabolite PathwaysDiclofenac Action Pathway

用途と製造

Use ClassificationPharmaceuticals -> Transformation products

応用分野 · 3 件

説明4-hydroxy Diclofenac is a CYP2C9 metabolite of the NSAID diclofenac . By inhibiting COX and subsequently suppressing PGE2 synthesis, it demonstrates anti-inflammatory and analgesic properties.

使用A metabolite of Diclofenac, a nonsteroidal anti-inflammatory compound and cyclooxygenase (COX) inhibitor

一般的な説明4′-Hydroxydiclofenac is one of the metabolites of diclofenac, a nonsteroidal anti-inflammatory drug (NSAID) used in human and veterinary medicine.

サプライヤー50 社

汇智和源生物技术(苏州)有限公司010-59755330 13701268334 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

盐城通铭生物科技有限公司15195160625 · [email protected]

奥夫仑医药（四川）有限公司17336178085 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

補足説明

定義ChEBI: An monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac.

2-(4-ヒドロキシ-2,6-ジクロロアニリノ)ベンゼン酢酸

基本情報

概要