(8R,9S,13S,14S)-3-AMINO-13-METHYL-6,7,8,9,11,12,13,14,15,16-DECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-ONE

Base Information

• Chemical Name: (8R,9S,13S,14S)-3-AMINO-13-METHYL-6,7,8,9,11,12,13,14,15,16-DECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-ONE
• CAS No.: 18119-98-7
• Molecular Formula: C18H23 N O
• Molecular Weight: 269.387
• Mol file: 18119-98-7.mol

Synonyms:3-Aminoestra-1,3,5(10)-trien-17-one

Chemical Property of (8R,9S,13S,14S)-3-AMINO-13-METHYL-6,7,8,9,11,12,13,14,15,16-DECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-ONE

Chemical Property:

• Vapor Pressure: 3.21E-08mmHg at 25°C
• Melting Point: 192.0-192.6 °C(Solv: benzene (71-43-2); cyclohexane (110-82-7))
• Refractive Index: 1.596
• Boiling Point: 448°Cat760mmHg
• PKA: 5.04±0.40(Predicted)
• Flash Point: 224.7°C
• PSA: 43.09000
• Density: 1.141g/cm³
• LogP: 4.27520

Purity/Quality:

97% ^*data from raw suppliers

3-Aminoestra-1,3,5(10)-trien-17-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Uses: 3-Aminoestra-1,3,5(10)-trien-17-one is derived from Estrone (E889050), which is a metabolite of 17β-Estradiol (E888000). During the metabolism, it is in rapid equilibrium with Estriol (E888960) and 17β-Estradiol (E888000) (1). Causes the feminization of male fish at human and animal waste sites (2).(8R,9S,13S,14S)-3-AMINO-13-METHYL-6,7,8,9,11,12,13,14,15,16-DECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-ONE is a contaminant of emerging concern (CECs). Drinking water contaminant candidate list 3 (CCL 3) compound as per United States Environmental Protection Agency (EPA), environmental, and food contaminants.

Technology Process of (8R,9S,13S,14S)-3-AMINO-13-METHYL-6,7,8,9,11,12,13,14,15,16-DECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-ONE

There total 11 articles about (8R,9S,13S,14S)-3-AMINO-13-METHYL-6,7,8,9,11,12,13,14,15,16-DECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-ONE which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 87.0%

3-diphenyliminyl-1,3,5(10)-estratrien-17-one (478283-16-8) → (3aS,3bR,9bS,11aS)‐7‐amino‐11a‐methyl‐1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren‐1‐one (18119-98-7)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; water; at 20 ℃; for 1h;

DOI:10.1016/S0040-4039(02)01823-3

Reference yield: 82.0%

(8R,9S,13S,14S)-3-(benzylamino)-13-methyl-7,8,9,11,12,13,15,16-octahydro-6H-cyclopenta[a]phenanthren-17(14H)-one (548792-14-9) → (3aS,3bR,9bS,11aS)‐7‐amino‐11a‐methyl‐1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren‐1‐one (18119-98-7)

Guidance literature:

With hydrogen; palladium on activated charcoal;

DOI:10.1016/S0040-4039(03)00541-0

Reference yield:

10β-acetoxyestra-1,4-dien-3,17-dione (4147-12-0) + benzylamine (100-46-9) → (3aS,3bR,9bS,11aS)‐7‐amino‐11a‐methyl‐1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren‐1‐one (18119-98-7) + benzaldehyde (100-52-7)

Guidance literature:

anschliessendes Erhitzen mit wss.H₂SO₄;

DOI:10.1021/ja01518a046

upstream raw materials:

10β-acetoxyestra-1,4-dien-3,17-dione

benzylamine

Estrone

3-((8R,9S,13S,14S)-13-Methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl)-2-phenyl-3H-quinazolin-4-one

Downstream raw materials:

C₂₅H₃₀BrNO

3-{(E)-[(16E,17β)-3-amino-17-hydroxyestra-1,3,5(10)trien-16-ylidene]methyl}benzamide

3-{(E)-[(16E)-3-amino-17-oxoestra-1,3,5⁽¹⁰⁾trien-16-ylidene]methyl}benzamide

3-{[(16β,17β)-3-amino-17-hydroxyestra-1(10),2,4-trien-16-yl]methyl}benzamide

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