9,11-Didehydrooestriol

Base Information

• Chemical Name: 9,11-Didehydrooestriol
• CAS No.: 246021-20-5
• Molecular Formula: C18H22O3
• Molecular Weight: 286.37
• Hs Code.: 2937230000
• European Community (EC) Number: 634-789-3
• UNII: 2FEM8A2HAS
• DSSTox Substance ID: DTXSID50432933
• Wikidata: Q72468803
• Mol file: 246021-20-5.mol

Synonyms:9,11-Didehydrooestriol;246021-20-5;9(11)-Didehydroestriol;2FEM8A2HAS;UNII-2FEM8A2HAS;(8S,13S,14S,16R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol;Estra-1,3,5(10),9(11)-tetraene-3,16,17-triol;Estra-1,3,5(10),9(11)-tetraene-3,16alpha,17beta-triol;Estra-1,3,5(10),9(11)-tetraene-3,16,17-triol, (16alpha,17beta)-;Estriol imp A;Estriol Imp. A (EP);9,11-Didehydroestriol;Estriol Related Compound A;Estriol Impurity A;DTXSID50432933;ZWHFPHWLYUMTGY-WKULXVSPSA-N;J-015586;Estra-1,3,5,9(11)-tetraene-3,16alpha,17beta-triol;Estriol impurity A, European Pharmacopoeia (EP) Reference Standard;ESTRA-1,3,5(10),9(11)-TETRAENE-3,16,17-TRIOL, (16.ALPHA.,17.BETA.)-;(1R,2R,3aS,3bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol

Chemical Property of 9,11-Didehydrooestriol

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.66
• Boiling Point: 491.918 °C at 760 mmHg
• PKA: 10.37±0.70(Predicted)
• Flash Point: 234.135 °C
• PSA: 60.69000
• Density: 1.314 g/cm³
• LogP: 2.63870
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 286.15689456
• Heavy Atom Count: 21
• Complexity: 459

Purity/Quality:

98%Min ^*data from raw suppliers

9,11-Didehydrooestriol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 62-63
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CC=C3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O
• Isomeric SMILES: C[C@]12CC=C3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
• Uses: 9,11-Didehydrooestriol (Estriol EP Impurity A) is an impurity of Estriol (E888960), a metabolite of Estradiol (E888000). An estrogenic metabolite considerably less potent than the hormone Estradiol (E888000).