6,8-디설파닐옥타노익산

Dihydrolipoic Acid

HCID 421

기본 정보

CAS: 462-20-4
표준 SMILES: O=C(O)CCCCC(S)CCS
InChIKey: IZFHEQBZOYJLPK-UHFFFAOYSA-N
분자식: C8H16O2S2
평균 분자량: 208.3 g/mol
단동위원소 질량: 208.05917175

개요

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.

이름 및 식별자

우선 이름: Dihydrolipoic Acid
IUPAC: 6,8-bis(sulfanyl)octanoic acid
현지명: 6,8-디설파닐옥타노익산
영어명: Dihydrolipoic acid
분자식: C8H16O2S2
분자량: 208.34

이름 및 동의어

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

이름 더 보기

6,8-디설파닐옥타노익산dihydrolipoateLIPOIC ACID, REDUCED6,8-DIMERCAPTO-OCTANOIC ACIDusafxr-12USAF XR-12Dihydroliponsurereducedlipoicaciddihydro-lipoicaci

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 39.3 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 12
형식 전하: 0
복잡도: 128

실험 및 물리화학적 성질

Physical DescriptionSolid

물리화학적 성질

녹는점: 62 °C · 62 °C
끓는 점: 161.5 °C · 161.5 °C(Press: 0.7 Torr)
밀도: 1.132 g/cm3 · 1.132 g/cm3
증기압: 0 Pa · 0Pa at 25℃
굴절률: 1.522 · 1.5220-1.5260
저장 조건: 2 C · +2C to +8C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 액체
산도 계수 (pKa): 4.74 · 4.74±0.10(Predicted)
색상: 연노랑
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℃
표면장력: 53.6 mN/m · 53.6mN/m at 1.02g/L and 21℃

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: RH0525000
HS 번호: 2930.90.4950
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Irrit. 2Skin Sens. 1
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

약리 정보

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

응용 분야

용도γ-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.

상·하류 제품 정보

상류 원료

하류 제품

씨옥틱산

공급사100 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

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

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

추가 설명

정의ChEBI: 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.