[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

Base Information

• Chemical Name: [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
• CAS No.: 29069-24-7
• Molecular Formula: C35H45Cl2NO6
• Molecular Weight: 646.651
• NSC Number: 171345,134087
• DSSTox Substance ID: DTXSID00860429
• ChEMBL ID: CHEMBL4752877
• Mol file: 29069-24-7.mol

Synonyms:Leo 1031;Leo-1031;Leo1031;NSC 134087;NSC-134087;NSC134087;Prednimustine;Stéréocyt;Sterecyt;Stereocyt

Chemical Property of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

Chemical Property:

• Vapor Pressure: 2.08E-26mmHg at 25°C
• Melting Point: 163-164oC
• Boiling Point: 791.5°C at 760 mmHg
• PKA: 12.32±0.70(Predicted)
• Flash Point: 432.5°C
• PSA: 104.14000
• Density: 1.3g/cm³
• LogP: 5.41540
• XLogP3: 6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 645.2623935
• Heavy Atom Count: 44
• Complexity: 1140

Purity/Quality:

99% ^*data from raw suppliers

PREDNIMUSTINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CC(C3C(C1CCC2(C(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)O)CCC5=CC(=O)C=CC35C)O
• Uses: Antineoplastic.
• Therapeutic Function: Cancer chemotherapy

Technology Process of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

There total 3 articles about [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate 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:

→ Prednimustine (29069-24-7)

Guidance literature:

Prednisolon, Chlorambucil, /BRN= 610662/, katal.Mengen p-Toluolsulfonsaeure, Pyr.;

Reference yield:

→ 21-<4-(4-N,N-Bis-(2-chlorethyl)-amino)-phenyl)-butanoyloxy>-11α,17-dihydroxypregna-1,4-dien-3,20-dion (29069-24-7)

Guidance literature:

Prednisolon, 4-<4-(N,N-Bis-(2-chlorethyl)-amino)-phenyl>-buttersaeure, DCC, p-Toluolsulfonsaeure;

Reference yield:

→ 4-{4-[Bis-(2-chloro-ethyl)-amino]-phenyl}-butyric acid 2-((9S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl ester (29069-24-7)

Guidance literature:

Prednisolon, 4--phenyl>-buttersaeureanhydrid;