DL-5-(1,2-디티올란-3-일)발레라미드
Lipoamide
기본 정보
- CAS
3206-73-3- 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
물성
구조 계산 물성
- XLogP
- 1
- 극성 표면적
- 93.7 Ų
- 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
Yellow solid; [Alfa Aesar MSDS]
Solid
Collision Cross Section
146.29 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
150.4 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
150.5 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
139.3 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
150.6 Ų [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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
관련 반응
8건
화합물 노트
불러오는 중…