CAS 362-08-3 2-Methoxyestrone (HCID 440624)

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Grundinformationen

CAS: 362-08-3
Standard-SMILES: COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WHEUWNKSCXYKBU-QPWUGHHJSA-N
Summenformel: C19H24O3
Durchschnittliche Molmasse: 300,4 g/mol

Überblick

2-methoxyestrone is a 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. It has a role as a mouse metabolite and a human metabolite. It is a phenolic steroid, a 17-oxo steroid, a member of phenols, an aromatic ether, an alicyclic ketone and a 3-hydroxy steroid. It is functionally related to an estrone.

Namen und Bezeichner

Bevorzugter Name: 2-Methoxyestrone
IUPAC: (8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Lokaler Name: 3-Hydroxy-2-methoxyestra-1,3,5(10)-trien-17-on
Englischer Name: 2-METHOXYESTRONE
Summenformel: C19H24O3
Molmasse: 300.39

Namen und Synonyme

2-METHOXYESTRONE362-08-33-Hydroxy-2-methoxyestra-1,3,5(10)-trien-17-oneSJ5857RRL3(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-oneCHEBI:1189GSS-332-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthren-17-oneRefChem:879062-MeOE12-OMeE1

Weitere Namen anzeigen

C05299GSS 33Estrone Impurity 3DL-2-METHOXYESTRONEEstrone 2-Methoxy Impurity2-Methoxy-[13C,2H3]-estrone2-Methoxyestrone (Standard)2-Methoxyestrone, 10 mM in DMSO

2-MeE1(1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo(8.7.0.02,7.011,15)heptadeca-2(7),3,5-trien-14-one206-645-62-Methoxy Estrone2-Hydroxyestrone 2-methyl etherEstrone, 2-methoxy-2-Methoxyestrone?2-Methoxy-3-hydroxyestra-1,3,5(10)-trien-17-one

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 22
Formalladung: 0
Komplexität: 462

Experimentelle und physikochemische Eigenschaften

Chemical ClassesBiological Agents -> Other Biomolecules

LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C18 steroids (estrogens) and derivatives [ST0201]

Melting Point187.0 - 189.5 °C

Physical Description · 2 Einträge

Solid; [Sigma-Aldrich MSDS]

Solid

Collision Cross Section · 2 Einträge

184.55 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

183.9 Å² [M-H]-

Physikochemische Eigenschaften

Schmelzpunkt: 187 · 187.0-189.5 °C
Siedepunkt: 463.5 · 463.5±45.0 °C(Predicted)
Dichte: 1.172 · 1.172±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform: slightly soluble
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Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]

P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryMay cause irritation; Possible carcinogen; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesCarc. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN3077 9/PG 3
risk_code: 40-50/53
hazard_code: Xn,N
safety_code: 22-36-61-60
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Carc. 2

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites2-Methoxyestrone has known human metabolites that include (8R,9S,13S,14S)-2-Methoxy-13-methyl-3-[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Cellular LocationsExtracellular

Metabolite PathwaysEstrone Metabolism

Anwendungen

Verwenden2-Methoxyestrone is a endogenous estrogen metabolite. 2-Methoxyestrone detection can be used as a breast cancer biomarker and help assess the risk-factors for development of breast cancer.