4-Oxoretinoic acid

HCID 6437063CAS 38030-57-8
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Grundinformationen

Standard-SMILES
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1=O
InChIKey
GGCUJPCCTQNTJF-FRCNGJHJSA-N
Summenformel
C20H26O3
Durchschnittliche Molmasse
314,4 g/mol
Monoisotopische Masse
314,18819469

Namen und Bezeichner

Bevorzugter Name
4-Oxoretinoic acid
IUPAC
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Englischer Name
(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)nona-2,4,6,8-tetraenoic acid
Summenformel
C20H26O3
Molmasse
314.42

Namen und Synonyme

4-Oxoretinoic acid38030-57-84-Ketoretinoic acidall-trans-4-Oxo-retinoic acidRetinoic acid, 4-oxo-(2E,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYL-3-OXO-1-CYCLOHEXENYL)NONA-2,4,6,8-TETRAENOIC ACIDCJN45G18UADTXSID20865895RefChem:100289DTXCID301333643all-trans-4-oxoretinoic acidall-trans 4-Keto Retinoic Acid
Weitere Namen anzeigen
Ro 11-4824Tretinoin Impurity 7Retinoic acid ImpuritiesH
4-Oxo-all-trans-retinoic acid4-Oxotretinoin4-oxo-Retinoic acid4-Oxo-atRARo 12-48244-keto-Retinoic acid4-oxo Isotretinoin(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

Datenbank-Bezeichner

CAS
38030-57-8
PubChem CID
6437063
DTXSID
DTXSID20865895
ChEMBL
CHEMBL104049
ChEBI
CHEBI:80656
UNII
CJN45G18UA
EC Number
996-032-6
Nikkaji
J362.532J

Eigenschaften

Berechnete Struktureigenschaften

XLogP
4,8
Polarare Oberfläche (TPSA)
54,4 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
5
Schwere Atome
23

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt
175 · 175-179 °C
Siedepunkt
509.9 · 509.9±29.0 °C(Predicted)
Dichte
1.07 · 1.070±0.06 g/cm3(Predicted)
storage temp.
-20 °C · Amber Vial, -20°C Freezer, Under Inert Atmosphere
Löslichkeit
Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand
Solid

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H360D (50%): May damage the unborn child [Danger Reproductive toxicity]；H361fd (50%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity]

P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)；Repr. 1B (50%)；Repr. 2 (50%)

Sicherheitsdaten

wgk
WGK 3
Speicherklasse
11 - Combustible Solids
Hazard Classifications
Repr. 2

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsKidney；Liver
Cellular LocationsCytoplasm；Extracellular；Membrane；Nucleus
Metabolite PathwaysRetinol Metabolism；Vitamin A Deficiency

Anwendungen

VerwendenA metabolite of all-trans-Retinoic Acid, a ligand for both the retinoic acid receptor (RAR) and the retinoid X receptor (RXR).

Anbieter50 Anbieter

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A retinoid that consists of all-trans-retinoic acid bearing an oxo substituent at position 4 on the cyclohexenyl ring.

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