Equilin benzoate

Base Information

• Chemical Name: Equilin benzoate
• CAS No.: 6030-80-4
• Molecular Formula: C25H24 O3
• Molecular Weight: 372.464
• European Community (EC) Number: 633-140-1
• DSSTox Substance ID: DTXSID70975711
• Nikkaji Number: J34.810D
• Wikidata: Q76009979
• Mol file: 6030-80-4.mol

Synonyms:Equilin benzoate;6030-80-4;Equilin 3-Benzoate;Equilin, benzoate;[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate;EQUILINBENZOATE;BRN 3172244;Equilinbenzoat;3-Hydroxyestra-1,3,5(10),7-tetraen-17-one, benzoate;Equilin benzoate, 97%;3-09-00-00767 (Beilstein Handbook Reference);SCHEMBL7996437;DTXSID70975711;AKOS015889401;17-Oxoestra-1(10),2,4,7-tetraen-3-yl benzoate;(9S,13S,14S)-13-methyl-17-oxo-9,11,12,13,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl benzoate

Chemical Property of Equilin benzoate

Chemical Property:

• Vapor Pressure: 9.05E-12mmHg at 25°C
• Melting Point: 193-196 °C(lit.)
• Refractive Index: 1.5460 (estimate)
• Boiling Point: 541°C at 760 mmHg
• Flash Point: 235.6°C
• PSA: 43.37000
• Density: 1.24g/cm³
• LogP: 5.25110
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 372.17254462
• Heavy Atom Count: 28
• Complexity: 673

Purity/Quality:

99% ^*data from raw suppliers

Equilin3-Benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 40
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC12CCC3C(=CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)C1CCC2=O
• Isomeric SMILES: C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)[C@@H]1CCC2=O
• Uses: Estrogen derivative. Displays inhibiton activity towards pig liver steroid Δ4-5β-reductase.

Technology Process of Equilin benzoate

There total 2 articles about Equilin benzoate 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: 80.0%

d,l-equilin (474-86-2,24022-60-4) + benzoic acid anhydride (93-97-0) → 3-Hydroxy-1,3,5(10),7-estratetraen-17-one 3-benzoate (6030-80-4)

Guidance literature:

In pyridine; for 48h;

DOI:10.1016/0039-128X(83)90031-4

Reference yield:

→ 3-benzoyloxy-estratetraen-(1.3.5(10).7)-one-(17) (6030-80-4)

Guidance literature:

Reference yield: 92.0%

3-Hydroxy-1,3,5(10),7-estratetraen-17-one 3-benzoate (6030-80-4) → equilenin-3-benzoate (604-58-0)

Guidance literature:

With N-chloro-succinimide; sodium bromide; In methanol; for 1h; Ambient temperature;

DOI:10.1016/0039-128X(83)90031-4

upstream raw materials:

d,l-equilin

benzoic acid anhydride

Downstream raw materials:

equilenin-3-benzoate

1,3,5(10),6,8-estrapentaene-3,17β-diol

Refernces