DL-5-(1,2-디티올란-3-일)발레라미드

Lipoamide

HCID 863CAS 3206-73-3

기본 정보

표준 SMILES: NC(=O)CCCCC1CCSS1
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
분자식: C8H15NOS2
평균 분자량: 205.3 g/mol
단동위원소 질량: 205.0595061

개요

Lipoamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of lipoic acid with ammonia. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a monocarboxylic acid amide and a member of dithiolanes. It is functionally related to a lipoic acid.

이름 및 식별자

우선 이름: Lipoamide
IUPAC: 5-(dithiolan-3-yl)pentanamide
현지명: DL-5-(1,2-디티올란-3-일)발레라미드
영어명: DL-5-(1,2-Dithiolan-3-yl)valeramide
분자식: C8H15NOS2
분자량: 205.34

이름 및 동의어

lipoamide940-69-2Thioctamide5-(1,2-Dithiolan-3-yl)pentanamidethioctic acid amideLipoacindl-6,8-ThioctamideDL-lipoamideLipamideVitamin NLipoamidLipoicin

이름 더 보기

DL-5-(1,2-디티올란-3-일)발레라미드DL-a-LipoamideDL-α-LipoamideDL-THIOCTAMIDETHIOCTIC AMIDEDL-α-LipoamideALPHA-LIPOAMIDE6-THIOCTIC AMIDEDL-thioctic amide

Pathoclon1,2-Dithiolane-3-pentanamideThioctamidThiotominThioamiTicolinLypoaranalpha-Lipoic acid amide

데이터베이스 식별자

CAS: 3206-73-3、940-69-2
PubChem CID: 863
DTXSID: DTXSID2046541
ChEMBL: CHEMBL1403899
ChEBI: CHEBI:17460
UNII: Q1GT04827L
EC Number: 213-375-2、221-710-9
Nikkaji: J25.390A

물성

구조 계산 물성

XLogP: 1
극성 표면적: 93.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 12
형식 전하: 0
복잡도: 152

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Amides, Other

LipidsFatty Acyls [FA] -> Fatty amides [FA08] -> Primary amides [FA0801]

Melting Point126.0 - 129.0 °C

Physical Description · 2건

Yellow solid; [Alfa Aesar MSDS]

Solid

Collision Cross Section · 5건

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

150.4 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

150.5 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

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

150.6 Å² [M+Na]+

물리화학적 성질

녹는점: 127 · 127-129 °C(lit.)
저장 조건: 2 · 2-8°C
InChI: InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
InChIKey: FCCDDURTIIUXBY-UHFFFAOYSA-N
SMILES: C(N)(=O)CCCCC1CCSS1
NIST: 1 · 1,2-Dithiolane-3-pentanamide, (.+/-.)-(3206-73-3)

안전 및 규제

GHS 분류

GHS Classification · 4건

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 40 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Hazards SummaryHarmful by ingestion; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
rtecs: JP1185000
safety_code: 22-24/25

화학 및 산업

약리 정보

Tissue LocationsPlacenta

Cellular LocationsMembrane

Metabolite Pathways2-aminoadipic 2-oxoadipic aciduria

응용 분야

용도hepatoprotectant

공급사50 곳

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

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

苏州申拓医药科技有限公司13911244683 18151949202

天津长江化学有限公司19129375004; 15321929114 · [email protected]

연결된 노트

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