CAS 462-20-4 Dihydrolipoic Acid (HCID 421)

概要

Dihydrolipoic acid is a thio-fatty acid that is reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects. It has a role as an antioxidant, a neuroprotective agent and a human metabolite. It is functionally related to an octanoic acid. It is a conjugate acid of a dihydrolipoate.

名称と識別子

優先名称: Dihydrolipoic Acid
IUPAC: 6,8-bis(sulfanyl)octanoic acid
現地名: 6,8-ジメルカプトオクタン酸
英語名: Dihydrolipoic acid
分子式: C8H16O2S2
分子量: 208.34

名称と別名

Dihydrolipoic acid462-20-46,8-Dimercaptooctanoic acidDihydrothioctic acid6,8-disulfanyloctanoic acid6,8-Dihydrothioctic acid6,8-bis(sulfanyl)octanoic acidThioctic acid, dihydro-6,8-bis-sulfanyloctanoic acidOCTANOIC ACID, 6,8-DIMERCAPTO-7NV2KHU5JACHEBI:18047

名称をさらに表示

ジヒドロリポ酸(6R)-6,8-ジメルカプトオクタン酸[R,(-)]-6,8-ジメルカプトオクタン酸6,8-ビス(メルカプト)オクタン酸(R)-6,8-ジメルカプトオクタン酸6,8-ジメルカプトオクタン酸ジヒドロチオクト酸6,8-ジメルカプト-n-オクタン酸リポ酸、還元型6,8-ジスルファニルオクタン酸dihydrolipoateLIPOIC ACID, REDUCED6,8-DIMERCAPTO-OCTANOIC ACIDusafxr-12USAF XR-12Dihydroliponsurereducedlipoicaciddihydro-lipoicaci

DTXSID50861946RefChem:133863DTXCID70810794610-288-5675-983-8DihydrolipoicacidDHLAReduced lipoic acid

データベース識別子

CAS: 462-20-4
PubChem CID: 421
DTXSID: DTXSID50861946
ChEMBL: CHEMBL1235647
ChEBI: CHEBI:18047
UNII: 7NV2KHU5JA
EC Number: 610-288-5
Nikkaji: J86.722E

物性

構造計算による物性

XLogP: 1.8
極性表面積: 39.3 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: 7
重原子数: 12
形式電荷: 0
複雑度: 128

実験および物理化学的性質

Physical DescriptionSolid

物理化学的性質

融点: 62 °C · 62 °C
沸点: 161.5 °C · 161.5 °C(Press: 0.7 Torr)
比重(密度): 1.132 g/cm3 · 1.132 g/cm3
蒸気圧: 0 Pa · 0Pa at 25℃
屈折率: 1.522 · 1.5220-1.5260
貯蔵温度: 2 C · +2C to +8C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 液体
酸解離定数(Pka): 4.74 · 4.74±0.10(Predicted)
色: ライトイエロー
InChI: InChI=1S/C8H16O2S2/c9-8(10)4-2-1-3-7(12)5-6-11/h7,11-12H,1-6H2,(H,9,10)
InChIKey: IZFHEQBZOYJLPK-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCC(S)CCS
LogP: 1.9 at · 1.9 at 20℃
表面張力: 53.6 mN/m · 53.6mN/m at 1.02g/L and 21℃

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 41 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

Regulatory InformationStatus: Active Update: 26-03-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11996

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
rtecs: RH0525000
hs_code: 2930.90.4950
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2Skin Sens. 1
ストレージクラス: 10 - Combustible liquids

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.

Cellular LocationsExtracellular

Metabolite Pathways3-Phosphoglycerate dehydrogenase deficiency

応用分野

使用γ-Lipoic Acid, is a metabolite of α-Lipoic Acid (L468730), which is a over-the-counter nutritional supplements, that has been used as antioxidant. It is also fat-metabolism stimulator, and thus used a "weight loss" and "energy" supplement.

上流・下流製品情報

上流原料

下流製品

チオクト酸

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補足説明

定義ChEBI: A thio-fatty acid that is reduced form of lipoic acid. A potent antioxidant shown to directly destroy superoxide, hydroperoxy and hydroxyl radicals; also has neuroprotective and anti-tumour effects.