N-Desmethyl ulipristal acetate

Base Information

• Chemical Name: N-Desmethyl ulipristal acetate
• CAS No.: 159681-66-0
• Molecular Formula: C29H35NO4
• Molecular Weight: 461.5925
• European Community (EC) Number: 864-063-3
• Nikkaji Number: J1.126.795E
• Mol file: 159681-66-0.mol

Synonyms:N-Desmethyl ulipristal acetate;159681-66-0;[(8S,11R,13S,14S,17R)-17-acetyl-13-methyl-11-[4-(methylamino)phenyl]-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate;SCHEMBL6390640;CDB3877;CDB 3877;A899327;J-009629

Chemical Property of N-Desmethyl ulipristal acetate

Chemical Property:

• Boiling Point: 639.5±55.0 °C(Predicted)
• PKA: 5.01±0.42(Predicted)
• PSA: 72.47000
• Density: 1.20±0.1 g/cm3(Predicted)
• LogP: 5.59170
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly)
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 461.25660860
• Heavy Atom Count: 34
• Complexity: 955

Purity/Quality:

99.0% Min ^*data from raw suppliers

N-DesmethylUlipristalAcetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)C1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)NC)C)OC(=O)C
• Isomeric SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)NC)C)OC(=O)C
• Uses: N-Desmethyl Ulipristal Acetate is the N-monodemethylated analogue and metabolite of the selective progesterone receptor modulator tes significantly to the antiprogestational activity of its parent compound. N-Desmethyl Ulipristal Acetate is the N-monodemethylated analogue and metabolite of the selective progesterone receptor modulator Ulipristal Acetate (U700810). N-Desmethyl Ulipristal Acetate contributes significantly to the antiprogestational activity of its parent compound.

Technology Process of N-Desmethyl ulipristal acetate

There total 1 articles about N-Desmethyl ulipristal acetate 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: 50.0%

ulipristal acetate (126784-99-4) → CDB-3877 (159681-66-0)

Guidance literature:

With iodine; calcium oxide; In tetrahydrofuran; methanol; at 0 ℃; for 1h;

DOI:10.1016/S0039-128X(98)00086-5

Reference yield:

6-bromohexanoic acid (4224-70-8) + CDB-3877 (159681-66-0) → 6-((4-((8S,11R,13S,14S,17R)-17-acetoxy-17-acetyl-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-yl)phenyl)(methyl)amino)hexanoic acid

Guidance literature:

With sodium hydrogencarbonate; In ethanol; water; at 80 ℃; for 16h; pH=Ca. 8;

upstream raw materials:

ulipristal acetate

Refernces

• 1、 -. "Acetic acid Wu Li Tuo raw material medicine impurity and preparation method and application thereof to standard product". Paragraph 0017; 0018. . Retrieved 2016/11/28.
• 2、 Acosta, Kirk,Cessac, James W.,Rao, P. Narasimha,Kim, Hyun K.. "Oxidative Demethylation of 4-Substituted N,N-Dimethylanilines with Iodine and Calcium Oxide in the Presence of Methanol". . p. 1985 - 1986. Retrieved 2007/10/02.