6-[(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-YL)cyclopropyl]nicotinic acid methyl ester

Base Information

• Chemical Name: 6-[(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-YL)cyclopropyl]nicotinic acid methyl ester
• CAS No.: 153559-50-3
• Molecular Formula: C25H31NO2
• Molecular Weight: 377.51900
• DSSTox Substance ID: DTXSID60437691
• Wikidata: Q82253239
• Mol file: 153559-50-3.mol

Synonyms:153559-50-3;6-[(3,5,5,8,8-PENTAMETHYL-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)CYCLOPROPYL]NICOTINIC ACID METHYL ESTER;6-[(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl] Nicotinic Acid Methyl Ester;Methyl 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylate;METHYL 6-(1-(1,2,3,4-TETRAHYDRO-1,1,4,4,6-PENTAMETHYLNAPHTHALEN-7-YL)CYCLOPROPYL)PYRIDINE-3-CARBOXYLATE;SCHEMBL1073361;DTXSID60437691;AKOS030240598;FT-0673592;methyl 6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthalenyl)cyclopropyl]nicotinate;Methyl 6-[1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]pyridine-3-carboxylate

Chemical Property of 6-[(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-YL)cyclopropyl]nicotinic acid methyl ester

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 462.471oC at 760 mmHg
• PKA: 3.75±0.29(Predicted)
• Flash Point: 233.494oC
• PSA: 39.19000
• Density: 1.075g/cm3
• LogP: 5.60550
• Solubility.: Chloroform, Dichloromethane
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 377.235479232
• Heavy Atom Count: 28
• Complexity: 606

Purity/Quality:

97% ^*data from raw suppliers

6-[(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]NicotinicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1C3(CC3)C4=NC=C(C=C4)C(=O)OC)C(CCC2(C)C)(C)C

Technology Process of 6-[(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-YL)cyclopropyl]nicotinic acid methyl ester

There total 10 articles about 6-[(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydronaphthalen-2-YL)cyclopropyl]nicotinic acid methyl ester 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: 82.0%

trimethylsulfoxonium iodide (1774-47-6) + methyl 6-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]nicotinate (153559-44-5) → methyl 6-<1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl>nicotinate (153559-50-3)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; dimethyl sulfoxide; at 20 - 30 ℃; for 1h;

DOI:10.1021/jo0103064

Reference yield: 65.0%

Chloroiodomethane (593-71-5) + methyl 6-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]nicotinate (153559-44-5) → methyl 6-<1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl>nicotinate (153559-50-3)

Guidance literature:

With diethylzinc; In dichloromethane; at 0 - 55 ℃; for 1.33333h;

DOI:10.1021/jm00016a018

Reference yield:

pyridine-2,5-dicarboxylic acid 5-methyl ester (17874-79-2) → methyl 6-<1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl>nicotinate (153559-50-3)

Guidance literature:

Multi-step reaction with 4 steps

1: (COCl)2; DMF / CH₂Cl₂ / 4 h / 15 - 30 °C

2: AlCl₃ / CH₂Cl₂; nitromethane / 24 h / 15 - 30 °C

3: NaNH₂ / tetrahydrofuran

4: 65 percent / Et₂Zn / CH₂Cl₂

With aluminium trichloride; oxalyl dichloride; diethylzinc; sodium amide; N,N-dimethyl-formamide; In tetrahydrofuran; nitromethane; dichloromethane; 2: Friedel-Crafts acylation / 3: Wittig reaction;

DOI:10.1021/jo0103064

upstream raw materials:

Chloroiodomethane

methyl 6-[(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethenyl]nicotinate

trimethylsulfoxonium iodide

2,5-dimethyl-2,5-hexanediol

Downstream raw materials:

6-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl)nicotinic acid

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