5-(Dithiolan-3-yl)valeramid
Lipoamide
Grundinformationen
- CAS
3206-73-3- Standard-SMILES
NC(=O)CCCCC1CCSS1- InChIKey
FCCDDURTIIUXBY-UHFFFAOYSA-N- Summenformel
- C8H15NOS2
- Durchschnittliche Molmasse
- 205,3 g/mol
- Monoisotopische Masse
- 205,0595061
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Lipoamide
- IUPAC
- 5-(dithiolan-3-yl)pentanamide
- Lokaler Name
- 5-(Dithiolan-3-yl)valeramid
- Englischer Name
- DL-5-(1,2-Dithiolan-3-yl)valeramide
- Summenformel
- C8H15NOS2
- Molmasse
- 205.34
Namen und Synonyme
lipoamide940-69-2Thioctamide5-(1,2-Dithiolan-3-yl)pentanamidethioctic acid amideLipoacindl-6,8-ThioctamideDL-lipoamideLipamideVitamin NLipoamidLipoicin
Weitere Namen anzeigen
DL-a-LipoamideDL-α-LipoamideDL-THIOCTAMIDETHIOCTIC AMIDEDL-α-LipoamideALPHA-LIPOAMIDE6-THIOCTIC AMIDEDL-thioctic amide
Pathoclon1,2-Dithiolane-3-pentanamideThioctamidThiotominThioamiTicolinLypoaranalpha-Lipoic acid amide
Datenbank-Bezeichner
- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1
- Polarare Oberfläche (TPSA)
- 93,7 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 152
Experimentelle und physikochemische Eigenschaften
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]+
Physikochemische Eigenschaften
- Schmelzpunkt
- 127 · 127-129 °C(lit.)
- storage temp.
- 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
- CAS Datenbank
- 3206 · 3206-73-3(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1,2-Dithiolane-3-pentanamide, (.+/-.)-(3206-73-3)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
Hazards SummaryHarmful by ingestion; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 3
- RTECS-Nr.
- JP1185000
- safety_code
- 22-24/25
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsPlacenta
Cellular LocationsMembrane
Metabolite Pathways2-aminoadipic 2-oxoadipic aciduria
Anwendungen
Verwendenhepatoprotectant
Zugehörige Reaktionen
8
Notizen zur Verbindung
Wird geladen…