19-Hydroxyandrost-4-en-3,17-dion

19-Hydroxyandrostenedione

HCID 252379CAS 510-64-5

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Grundinformationen

Standard-SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: XGUHPTGEXRHMQQ-BGJMDTOESA-N
Summenformel: C19H26O3
Durchschnittliche Molmasse: 302,4 g/mol
Monoisotopische Masse: 302,18819469

Namen und Bezeichner

Bevorzugter Name: 19-Hydroxyandrostenedione
IUPAC: (8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Lokaler Name: 19-Hydroxyandrost-4-en-3,17-dion
Englischer Name: 19-HYDROXY-4-ANDROSTENE-3,17-DIONE
Summenformel: C19H26O3
Molmasse: 302.41

Namen und Synonyme

19-Hydroxyandrost-4-ene-3,17-dione510-64-519-Hydroxy-4-androstene-3,17-dione19-HydroxyandrostenedioneAndrost-4-ene-3,17-dione, 19-hydroxy-NSC-74233A546CQ058419-HAEDJ117.011BCHEBI:27576DTXSID80199007C05290

Weitere Namen anzeigen

19-hydroxy-4-AndrostenedioneNSC 7423NSC 74233Dienogest Impurity 1Hydroxy-4-androsten-3Dienogest Impurity 16

RefChem:437595DTXCID70121498208-116-519-Hydroxyandrostendione4-Androsten-19-ol-3,17-dione(8R,9S,10S,13S,14S)-10-(hydroxymethyl)-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione4-Androstene-3,17-dione-19-ol19-Hydroxyandrost-4-enedione

Datenbank-Bezeichner

CAS: 510-64-5、61342-08-3
PubChem CID: 252379
ChEMBL: CHEMBL4517318
ChEBI: CHEBI:27576
UNII: A546CQ0584
EC Number: 208-116-5
Nikkaji: J117.011B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 22
Formalladung: 0
Komplexität: 563

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 168 · 168-169 °C(lit.)
Siedepunkt: 485.4 · 485.4±45.0 °C(Predicted)
Dichte: 1.19 · 1.19±0.1 g/cm3(Predicted)
storage temp.: -20 °C · Sealed in dry,Store in freezer, under -20°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 14.9 · 14.90±0.10(Predicted)
Farbe: Off-White to Pale Yellow
BRN: 2567249 · 2567249
InChI: InChI=1S/C19H26O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-16,20H,2-9,11H2,1H3/t14-,15-,16-,18-,19+/m0/s1
InChIKey: XGUHPTGEXRHMQQ-BGJMDTOESA-N
SMILES: C1(=O)C=C2[C@](CO)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(=O)CC3)CC2
CAS Datenbank: 510 · 510-64-5(CAS DataBase Reference)
NIST chemische Informationen: 19 · 19-Hydroxyandrost-4-ene-3,17-dione(510-64-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H351 (15.2%): Suspected of causing cancer [Warning Carcinogenicity]；H360 (15.2%): May damage fertility or the unborn child [Danger Reproductive toxicity]；H361 (84.8%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]；H362 (15.2%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation]

P203, P260, P263, P264, P270, P280, P318, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 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 CategoriesCarc. 2 (15.2%)；Repr. 1A (15.2%)；Repr. 2 (84.8%)；Lact. (15.2%)

Sicherheitsdaten

wgk: 3
hs_code: 29372900
risk_code: 36/37/38-63
hazard_code: Xi,Xn
safety_code: 22-24/25-36/37/39-27-26-36/37

Chemie und Industrie

Pharmakologische Informationen

Tissue LocationsPlacenta；Testis

Cellular LocationsExtracellular；Membrane

Metabolite Pathways17-Beta Hydroxysteroid Dehydrogenase III Deficiency；Androgen and Estrogen Metabolism；Androstenedione Metabolism；Aromatase deficiency