Clofibric Acid (HCID 2797)

概要

Clofibric acid is a monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate. It has a role as a herbicide, an antineoplastic agent, an antilipemic drug, an anticholesteremic drug, a PPARalpha agonist and a marine xenobiotic metabolite. It is a monocarboxylic acid, an aromatic ether and a member of monochlorobenzenes. It is functionally related to an isobutyric acid.

名称と識別子

優先名称: Clofibric Acid
IUPAC: 2-(4-chlorophenoxy)-2-methylpropanoic acid
現地名: 2-(4-クロロフェノキシ)イソ酪酸
英語名: 2-(4-Chlorophenoxy)-2-methylpropionic acid
分子式: C10H11ClO3
分子量: 214.65

名称と別名

clofibric acid882-09-72-(4-Chlorophenoxy)-2-methylpropanoic acid2-(4-CHLOROPHENOXY)-2-METHYLPROPIONIC ACIDChlorofibrinic acidClofibrinic acidChlorophibrinic acidChlorfibrinic acidClofibrate free acid2-(p-Chlorophenoxy)-2-methylpropionic acidClofibrinsaeure2-(p-Chlorophenoxy)isobutyric acid

名称をさらに表示

2-(4-クロロフェノキシ)イソ酪酸2-(4-クロロフェノキシ)-2-メチルプロパン酸クロフィブリン酸アルテリオームクロフィブル酸2-(4-クロロフェノキシ)-2-メチルプロピオン酸α-(4-クロロフェノキシ)イソ酪酸ジメトロップ2-メチル-2-(4-クロロフェノキシ)プロピオン酸クロロフィブリン酸2-(p-クロロフェノキシ)イソ酪酸レガドリン2-メチル-2-(4-クロロフェノキシ)プロパン酸2-(p-クロロフェノキシ)-2-メチルプロピオン酸レグリピド2‐(4‐クロロフェノキシ)‐2‐メチルプロピオン酸2-(4-クロロフェノキシ)イソ酪酸, 98%ClofibricPCIBPCPIB4-CPIBRegadrinClofibrinRegulipid

Acido clofibricoPropanoic acid, 2-(4-chlorophenoxy)-2-methyl-Acide clofibriquealpha-(p-Chlorophenoxy)isobutyric acidNSC-1149Acidum clofibricumNSC 1149p-Chlorophenoxyisobutyric Acid

データベース識別子

CAS: 882-09-7
PubChem CID: 2797
DTXSID: DTXSID1040661
ChEMBL: CHEMBL683
ChEBI: CHEBI:34648
UNII: 53PF01Q249
EC Number: 212-925-9
Nikkaji: J7.154D

物性

構造計算による物性

XLogP: 2.6
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 207

実験および物理化学的性質

DrugsPharmaceuticals -> Antilipidemic Agents

LogP2.64

Ionization Efficiency · 6 件

Positive

-0.44

2.7

Agilent XCT

Electrospray ionization

formic acid (5.3nM)

Collision Cross Section · 2 件

146.6 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

149.4 Å² [M-H]-

物理化学的性質

融点: 120 · 120-122 °C(lit.)
沸点: 308.11 °C · 308.11°C (rough estimate)
比重(密度): 1.2413 · 1.2413 (rough estimate)
屈折率: 1.522 · 1.5220 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール
外見: 結晶または結晶性粉末
酸解離定数(Pka): 3.18 · 3.18±0.10(Predicted)
色: 淡い黄色から茶色がかった
Merck: 14 · 14,2378
BRN: 1874067 · 1874067
InChI: 1S/C10H11ClO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKey: TXCGAZHTZHNUAI-UHFFFAOYSA-N
SMILES: CC(C)(Oc1ccc(Cl)cc1)C(O)=O
CAS データベース: 882 · 882-09-7(CAS DataBase Reference)
NISTの化学物質情報: Clofibric acid(882-09-7)
EPAの化学物質情報: 2 · Propanoic acid, 2-(4-chlorophenoxy)-2-methyl- (882-09-7)

化学的性質

化学的特性Pale Yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
rtecs: UE9455000
hs_code: 29189900
risk_code: 22-20/21/22
hazard_code: Xn,Xi
safety_code: 36-24/25
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/MetabolitesClofibric acid has known human metabolites that include (2S,3S,4S,5R)-6-[2-(4-Chlorophenoxy)-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

MeSH Pharmacological Classification · 2 件

Substances used to lower plasma CHOLESTEROL levels.

Substances that lower the levels of certain LIPIDS in the BLOOD. They are used to treat HYPERLIPIDEMIAS.

応用分野 · 2 件

説明Clofibric acid is a peroxisome proliferator-activated receptor α (PPARα) agonist (EC50 = 50 μM in a transactivation assay) and the active metabolite of clofibrate . It is formed from clofibrate by tissue and serum esterases. Dietary administration of clofibric acid (0.067-0.22%) reduces serum cholesterol, phospholipid, and triglyceride levels in rats. It decreases glutamate oxaloacetate transaminase (GOT) levels and increases glutamate pyruvate transaminase (GPT) and lactate dehydrogenase (LDH) levels, markers of xenobiotic stress, in the plasma of carp (C. carpio) when administered in tank water at a concentration of 10 μg/L. Clofibric acid has been found in wastewater effluent.

使用Antilipemic.

上流・下流製品情報

上流原料

O-(4-chlorophenyl)hydroxylamine 2-(4-クロロフェノキシ)-2-メチル-N-[[(4-モルホリニルメチル)アミノ]カルボニル]プロパンアミドクロロブタノールナトリウムp-クロロフェノラート N-アセチル-L-システイン 4-クロロフェノール 2-ブロモイソ酪酸エチルアセトンクロロホルムアセトアミド

下流製品

クロフィブラートニコチン酸2-ヒドロキシエチルニコチン酸

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補足説明

定義ChEBI: A monocarboxylic acid that is isobutyric acid substituted at position 2 by a p-chlorophenoxy group. It is a metabolite of the drug clofibrate.