Methallenestril

Base Information

• Chemical Name: Methallenestril
• CAS No.: 517-18-0
• Molecular Formula: C18H22 O3
• Molecular Weight: 286.371
• European Community (EC) Number: 208-232-6
• NSC Number: 81399,81398,74235
• UNII: XL025389JS
• DSSTox Substance ID: DTXSID7023275
• Nikkaji Number: J6.573K
• Wikipedia: Methallenestril
• Wikidata: Q10843651
• NCI Thesaurus Code: C80685
• ChEMBL ID: CHEMBL1697842
• Mol file: 517-18-0.mol

Synonyms:methallenestril;methallenestril, (+)-isomer;methallenestril, (+-)-isomer;methallenestril, (-)-isomer;Vallestril

Chemical Property of Methallenestril

Chemical Property:

• Vapor Pressure: 2.08E-08mmHg at 25°C
• Melting Point: 139-140°
• Boiling Point: 437°Cat760mmHg
• PKA: 4.88±0.50(Predicted)
• Flash Point: 154.7°C
• PSA: 46.53000
• Density: 1.108g/cm³
• LogP: 4.45280
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 286.15689456
• Heavy Atom Count: 21
• Complexity: 364

Purity/Quality:

98%min ^*data from raw suppliers

METHALLENESTRIL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O
• Uses: Medicine (estrogen).
• Therapeutic Function: Estrogen

Technology Process of Methallenestril

There total 14 articles about Methallenestril 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:

4-ethyl-8-methoxy-3,3-dimethyl-3,4,5,6-tetrahydro-benzo[h]chromen-2-one (13724-06-6) → (+-)-2.2-dimethyl-3-(6-methoxy-naphthyl-(2))-valeric acid (517-18-0,15372-35-7)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. NaOH / 2-methoxy-ethanol / Heating

2: H₂, aq. HClO₄ / Pd-C / acetic acid

3: Pd-C / 200 °C

With sodium hydroxide; perchloric acid; hydrogen; palladium on activated charcoal; In 2-methoxy-ethanol; acetic acid;

Reference yield:

opt. akt. α,α-Dimethyl-β-<6-methoxy-1-oxo-1,2,3,4-tetrahydro-naphthyl-(2)>-valeriansaeure-methylester (16252-32-7) → (+-)-2.2-dimethyl-3-(6-methoxy-naphthyl-(2))-valeric acid (517-18-0,15372-35-7)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. NaOH / 2-methoxy-ethanol / Heating

2: H₂, aq. HClO₄ / Pd-C / acetic acid

3: Pd-C / 200 °C

With sodium hydroxide; perchloric acid; hydrogen; palladium on activated charcoal; In 2-methoxy-ethanol; acetic acid;

Reference yield:

rac.-α,α-Dimethyl-β-<6-methoxy-1-oxo-1,2,3,4-tetrahydro-naphthyl-(2)>-valeriansaeure (13723-98-3,14053-26-0) → (+-)-2.2-dimethyl-3-(6-methoxy-naphthyl-(2))-valeric acid (517-18-0,15372-35-7)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂, aq. HClO₄ / Pd-C / acetic acid

2: Pd-C / 200 °C

With perchloric acid; hydrogen; palladium on activated charcoal; In acetic acid;

upstream raw materials:

3-(6-methoxy-[2]naphthyl)-2,2-dimethyl-valeric acid methyl ester

3-(6-methoxy-[2]naphthyl)-2,2-dimethyl-valeric acid ethyl ester

3-(6-methoxy-1,2,3,4-tetrahydro-[2]naphthyl)-2,2-dimethyl-valeric acid

2-Methoxynaphthalene

Downstream raw materials:

(S)-2.2-dimethyl-3-(6-hydroxy-naphthyl-(2))-valeric acid

alpha,alpha-Dimethyl-beta-ethyl allenolic acid

(S)-2.2-dimethyl-3-(6-methoxy-naphthyl-(2))-valeric acid

(R)-2.2-dimethyl-3-(6-methoxy-naphthyl-(2))-valeric acid