Edcme

Base Information

• Chemical Name: Edcme
• CAS No.: 41164-36-7
• Molecular Formula: C20H26O4
• Molecular Weight: 330.424
• DSSTox Substance ID: DTXSID70961472
• Nikkaji Number: J1.756.531A
• Wikidata: Q82942907
• Mol file: 41164-36-7.mol

Synonyms:EDCME;estradiol-3-O-carboxymethyl ether

Chemical Property of Edcme

Chemical Property:

• Vapor Pressure: 1.7E-11mmHg at 25°C
• Melting Point: 214-215 °C
• Boiling Point: 516.5°C at 760 mmHg
• PKA: 3.25±0.10(Predicted)
• Flash Point: 183.6°C
• PSA: 66.76000
• Density: 1.226g/cm³
• LogP: 3.36700
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 330.18310931
• Heavy Atom Count: 24
• Complexity: 492

Purity/Quality:

1,3,5-(10)-ESTRATRIEN-3,17BETA-DIOL-3 CARBOXYMETHYL ETHER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-40
• Safety Statements: 22-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OCC(=O)O
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OCC(=O)O

Technology Process of Edcme

There total 12 articles about Edcme 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: 96.0%

ethyl 2-{[(17β)-17-hydroxyestra-1,3,5(10)-trien-3-yl]oxy}acetate (41164-35-6) → 2-<(17β-Hydroxyestra-1,3,5(10)-trien-3-yl)oxy>acetic Acid (41164-36-7)

Guidance literature:

With sodium hydroxide; In ethanol; at 20 ℃; for 2.5h;

DOI:10.1021/jm070242a

Reference yield: 90.0%

2-(((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)oxy)acetic acid (1428-66-6) → 2-<(17β-Hydroxyestra-1,3,5(10)-trien-3-yl)oxy>acetic Acid (41164-36-7)

Guidance literature:

With sodium tetrahydroborate; In methanol; at 0 ℃;

DOI:10.1016/j.tetasy.2010.03.050

Reference yield: 90.0%

estradiol (50-28-2) + bromoacetic acid (79-08-3) → 2-<(17β-Hydroxyestra-1,3,5(10)-trien-3-yl)oxy>acetic Acid (41164-36-7)

Guidance literature:

With potassium hydroxide; In dimethyl sulfoxide; for 2h;

DOI:10.1016/0039-128X(88)90048-7

upstream raw materials:

ethanol

estradiol

sodium ethanolate

chloroacetic acid ethyl ester

Downstream raw materials:

estradiol-3-O-acetyl-Arg(Nω-NO2)-Gly-Asp(OBn)-Ser(Bn)-OBn

estradiol-3-O-acetyl-Arg(Nω-NO2)-Gly-Asp(OBn)-Val-OBn

estradiol-3-O-acetyl-Arg(Nω-NO2)-Gly-Asp(OBn)-Phe-OBn

C₃₃H₄₈N₂O₄

Refernces

• 1、 Sun, Moran,Qin, Jinling,Kang, Yingying,Zhang, Yixin,Ba, Mengyu,Yang, Hua,Duan, Yongtao,Yao, Yongfang. "2-Methoxydiol derivatives as new tubulin and HDAC dual-targeting inhibitors, displaying antitumor and antiangiogenic response". . . Retrieved 2022/01/26.
• 2、 -. "1-asparaginic acid conjugate-3-estrone and preparation, nano structure, anti-osteoporosis activity and application thereof". Paragraph 0021; 0022. . Retrieved 2018/04/03.