Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether

Base Information

• Chemical Name: Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether
• CAS No.: 227947-06-0
• Molecular Formula: C21H27ClO5
• Molecular Weight: 394.895
• Hs Code.: 29072300
• European Community (EC) Number: 634-997-4
• UNII: A9PRH4DC8H
• DSSTox Substance ID: DTXSID30400170
• Nikkaji Number: J1.128.291A
• Wikipedia: EPI-001
• Wikidata: Q15408409
• ChEMBL ID: CHEMBL4758041
• Mol file: 227947-06-0.mol

Synonyms:EPI 001;EPI-001;EPI001

Chemical Property of Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether

Chemical Property:

• Vapor Pressure: 2.72E-15mmHg at 25°C
• Melting Point: 67 °C
• Refractive Index: 1.571
• Boiling Point: 601 °C at 760 mmHg
• PKA: 13.13±0.20(Predicted)
• Flash Point: 317.2 °C
• PSA: 79.15000
• Density: 1.228 g/cm³
• LogP: 2.72300
• Storage Temp.: 2-8°C
• Solubility.: DMSO: soluble15mg/mL, clear
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 394.1547017
• Heavy Atom Count: 27
• Complexity: 403

Purity/Quality:

97% ^*data from raw suppliers

3-[4-[1-[4-(3-Chloro-2-hydroxypropoxy)phenyl]-1-methylethyl]phenoxy]-1,2-propanediol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CCl)O
• Uses: EPI-001 is a selective peroxisome proliferator-activated receptor-gamma modulator that inhibits androgen receptor expression and activity in prostate cancer. It is a novel androgen receptor antagonists that has the potential for treating prostate cancer.

Technology Process of Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether

There total 2 articles about Bisphenol A (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) ether 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:

C18H22O4 (13634-08-7) + 3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-1-methylethyl]phenoxy]propane-1,2-diol (5581-32-8) → C25H33ClO6 + C18H21ClO3 (13717-49-2) + 2-[4-(3-chloro-2-hydroxypropyloxy)phenyl]-2-[4-(2,3-dihydroxypropyloxy)phenyl]propane (227947-06-0) + C23H28Cl2O5 + C23H30O6 + C23H29ClO6 + C25H33Cl3O5 + 1-chloro-3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl] propan-2-yl]phenoxy]propan-2-ol (4809-35-2)

Guidance literature:

With hydrogenchloride; propylene glycol methyl ether acetate; In 1-methoxy-2-propanol; at 100 - 105 ℃; for 5.5h;

Reference yield:

1-chloro-3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl] propan-2-yl]phenoxy]propan-2-ol (4809-35-2) → racemic 1-chloro-3-(4-(2-(4-(oxiran-2-ylmethoxy)phenyl)propan-2-yl)phenoxy)propan-2-ol (13836-48-1) + C21H25ClO4 + C23H27ClO5 + C23H28O6 + C24H32O7 + 2-[4-(3-chloro-2-hydroxypropyloxy)phenyl]-2-[4-(2,3-dihydroxypropyloxy)phenyl]propane (227947-06-0) + C24H32O6 + diphenylolpropane diglycidyl ether (1675-54-3,25085-99-8,55774-85-1,91384-80-4) + 2-[4-(2,3-epoxypropanyloxy)phenyl]-2-[4-(2,3-dihydroxypropanyloxy)phenyl]propane (76002-91-0)

Guidance literature:

With sodium hydroxide; In 1-methoxy-2-propanol; water; at 25 - 52 ℃; for 2.5h;

Reference yield:

BOC-glycine (4530-20-5) + 2-[4-(3-chloro-2-hydroxypropyloxy)phenyl]-2-[4-(2,3-dihydroxypropyloxy)phenyl]propane (227947-06-0) → C42H60ClN3O14 (1203490-40-7)

Guidance literature:

With diisopropyl-carbodiimide; dmap; In dichloromethane; at 20 ℃; for 2h; Inert atmosphere;

upstream raw materials:

C₁₈H₂₂O₄

3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-1-methylethyl]phenoxy]propane-1,2-diol

1-chloro-3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl] propan-2-yl]phenoxy]propan-2-ol

Downstream raw materials:

C₄₂H₆₀ClN₃O₁₄