Sodium Chenodeoxycholate
Grundinformationen
- CAS
2646-38-0- Standard-SMILES
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[Na+]- InChIKey
WDFRNBJHDMUMBL-OICFXQLMSA-M- Summenformel
- C24H39NaO4
- Durchschnittliche Molmasse
- 414,6 g/mol
- Monoisotopische Masse
- 414,274604
Namen und Bezeichner
- Bevorzugter Name
- Sodium Chenodeoxycholate
- IUPAC
- sodium (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
- Englischer Name
- Chenodeoxycholic acid sodium
- Summenformel
- C24H41NaO4
- Molmasse
- 416.58
Namen und Synonyme
Sodium chenodeoxycholate2646-38-0Chenodeoxycholic acid sodium saltSodium chenodesoxycholateChenodesoxycholic acid sodium saltCHENODEOXYCHOLIC ACID, SODIUM SALT6V4571KSKENSC-681066RefChem:183837MFCD00065452chenodeoxycholic acid sodiumChenodeoxycholic acid (sodium)
Weitere Namen anzeigen
NSC 681066sodiumchenodeoxycholatesodiumchenodesoxycholateChenodiol Chenodesoxycholic acid2H4]-Chenodeoxycholic acid sodium salt3α,7α-Dihydroxy-5β-cholan-24-oic acid sodium salt3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic Acid Sodium Salt3-alpha,7-alpha-dihydroxy-5-beta-cholan-24-oicacimonosodiumsaltCholan-24-oic acid,3,7-dihydroxy-, MonosodiuM salt, (3a,5b,7a)-
sodium;(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoateCholan-24-oic acid, 3,7-dihydroxy-, monosodium salt, (3alpha,5beta,7alpha)-UNII-6V4571KSKECCRIS 637CDCA sodiumCDCA (sodium)Cholan-24-oic acid, 3,7-dihydroxy-, monosodium salt, (3a,5b,7a)-orb2280667
Eigenschaften
Berechnete Struktureigenschaften
- Polarare Oberfläche (TPSA)
- 80,6 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 29
- Formalladung
- 0
- Komplexität
- 612
Physikochemische Eigenschaften
- Schmelzpunkt
- 298 °C · 298 °C(dec.)
- storage temp.
- 15 C · +15C to +30C
- Löslichkeit
- 3 mg/mL; · DMF: 3 mg/mL; DMSO: 10 mg/mL; Ethanol: 1 mg/mL; PBS (pH 7.2): 0.5 mg/mL
- Aggregatzustand
- A solid
- Farbe
- White to off-white
- Wasserlöslichkeit
- 20 mg/mLaqueous · water: 20mg/mLaqueous buffer: soluble
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING - MISCELLANEOUS
- InChIKey
- WANBNZVOEKGHSS-OHXJQDLJNA-N
- SMILES
- C[C@]12CC[C@]3([H])[C@]4(CC[C@@H](O)C[C@@]4([H])C[C@@H](O)[C@@]3([H])[C@]1([H])CC[C@]2([H])[C@H](C)CCC(=O)O)C.[NaH] |&1:1,4,6,9,12,15,17,19,23,25,r|
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 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, 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.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29181990
- RTECS-Nr.
- FZ2231000
- risk_code
- 20/21/22-40
- hazard_code
- Xn
- safety_code
- 22-36
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 OralRepr. 2
Chemie und Industrie
Pharmakologische Informationen
MeSH Pharmacological Classification
Agents that are used to stimulate evacuation of the bowels.
Drugs used for their effects on the gastrointestinal system, as to control gastric acidity, regulate gastrointestinal motility and water flow, and improve digestion.
Anwendungen
VerwendenCHENODEOXYCHOLIC ACID SODIUM is a bile acid used in rat hepatocyte studies
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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