3-Methoxyoestra-1,3,5(10)-trien-17-on

(+)-Estrone 3-methyl ether

HCID 92895CAS 1091-94-7

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Grundinformationen

Standard-SMILES: COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: BCWWDWHFBMPLFQ-VXNCWWDNSA-N
Summenformel: C19H24O2
Durchschnittliche Molmasse: 284,4 g/mol
Monoisotopische Masse: 284,17763001

Überblick

RN given refers to cpd with unspecified isomeric designation; structure

Namen und Bezeichner

Bevorzugter Name: (+)-Estrone 3-methyl ether
IUPAC: (8R,9S,13S,14S)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Lokaler Name: 3-Methoxyoestra-1,3,5(10)-trien-17-on
Englischer Name: Estrone 3-methyl ether
Summenformel: C19H24O2
Molmasse: 284.39

Namen und Synonyme

Estrone 3-methyl ether1624-62-0Oestrone methyl ether(+)-ESTRONE 3-METHYL ETHER4SMZ4A51IJNSC-88911DTXSID40167368RefChem:591280DTXCID5089859216-613-3Estrone methyl ether3-o-methyl estrone

Weitere Namen anzeigen

3-methyl etherEINECS 216-613-33-O-METHYLESTRONEEstrone Impurity 6Estrone Impurity 21Oestron Methyl etherDinoregin Impurity 3

Estra-1,3,5(10)-trien-17-one, 3-methoxy-3-Methoxyestrone3-Methoxyestra-1,3,5(10)-trien-17-oneNSC 88911DL-Estrone methyl ether(+/-)-O-MethylestroneEstrone methyl ether, DL-MFCD00046228

Datenbank-Bezeichner

CAS: 1091-94-7、1624-62-0
PubChem CID: 92895
DTXSID: DTXSID40167368
ChEMBL: CHEMBL1409077
UNII: 4SMZ4A51IJ、59359RSB8X
EC Number: 216-613-3
Nikkaji: J22.730G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 21
Formalladung: 0
Komplexität: 431

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 170 to · 170.0 to 174.0 °C
Siedepunkt: 427.4 · 427.4±45.0 °C(Predicted)
Dichte: 1.103 · 1.103±0.06 g/cm3(Predicted)
Dampfdruck: 0 Pa · 0Pa at 25℃
storage temp.: Refrigerator
Löslichkeit: Acetonitrile (Slightly), Chloroform (Sparingly), Ethyl Acetate (Slightly)
Aggregatzustand: Solid
Farbe: White to Dark Brown
Biologische Quelle: synthetic (organic)
Wasserlöslichkeit: 1.8 mg/L · 1.8mg/L at 20℃
InChI: 1S/C19H24O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3/t15-,16-,17+,19+/m1/s1
InChIKey: BCWWDWHFBMPLFQ-VXNCWWDNSA-N
SMILES: COc1ccc2C3CCC4(C)C(CCC4=O)C3CCc2c1
LogP: 4.58 at · 4.58 at 25℃
CAS Datenbank: 1624 · 1624-62-0(CAS DataBase Reference)
NIST chemische Informationen: -1 · Estra-1,3,5(10)-trien-17-one, 3-methoxy-(1624-62-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (93.2%): 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 17-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/12646

Hazard Classes and CategoriesAcute Tox. 4 (93.2%)

Sicherheitsdaten

wgk: 3
RTECS-Nr.: KG7775000
risk_code: 20/21/22-40
hazard_code: Xn
safety_code: 22-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralCarc. 2