Ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate

Base Information

• Chemical Name: Ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate
• CAS No.: 406233-25-8
• Molecular Formula: C16H23 N O2
• Molecular Weight: 261.364
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID10470058
• Wikidata: Q82298025
• Mol file: 406233-25-8.mol

Synonyms:Ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate;406233-25-8;Ethyl 4-(4,4-dimethylpiperidino)benzenecarboxylate;Ethyl4-(4,4-Dimethylpiperidin-1-yl)benzoate;SCHEMBL2941901;DTXSID10470058;NXQBRXZLDJYLMH-UHFFFAOYSA-N;MFCD08443988;AKOS005072142;CA-0875;SB43471;AM20061013;CS-0452208;FT-0646199;A873270;Benzoicacid,4-(4,4-dimethyl-1-piperidinyl)-,ethyl ester;4-(4,4-DIMETHYL-PIPERIDIN-1-YL)-BENZOIC ACID ETHYL ESTER

Chemical Property of Ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 88-90oC
• Boiling Point: 376.785oC at 760 mmHg
• Flash Point: 129.885oC
• PSA: 29.54000
• Density: 1.027g/cm3
• LogP: 3.55470
• Storage Temp.: 2-8°C
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 261.172878976
• Heavy Atom Count: 19
• Complexity: 296

Purity/Quality:

97% ^*data from raw suppliers

Ethyl4-(4,4-Dimethylpiperidin-1-yl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=C(C=C1)N2CCC(CC2)(C)C

Technology Process of Ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate

There total 5 articles about Ethyl 4-(4,4-dimethylpiperidin-1-yl)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: 76.0%

ethyl 4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate (279692-23-8) → ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate (406233-25-8)

Guidance literature:

With sodium tetrahydroborate; boron trifluoride diethyl etherate; In various solvent(s); at 0 - 20 ℃; for 4.25h;

DOI:10.1021/jm050754u

Reference yield:

4-(4-carboxy-3,3-dimethyl-butyrylamino)-benzoic acid ethyl ester (279692-22-7) → ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate (406233-25-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 3.64 g / AcCl / 1,2-dichloro-ethane / 1 h / Heating

2: 76 percent / BF₃*Et₂O; NaBH₄ / various solvent(s) / 4.25 h / 0 - 20 °C

With sodium tetrahydroborate; boron trifluoride diethyl etherate; acetyl chloride; In 1,2-dichloro-ethane;

DOI:10.1021/jm050754u

Reference yield:

3,3-dimethylglutaric anhydride (4160-82-1) → ethyl 4-(4,4-dimethylpiperidin-1-yl)benzoate (406233-25-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 1,2-dichloro-ethane / 4 h / Heating

2: 3.64 g / AcCl / 1,2-dichloro-ethane / 1 h / Heating

3: 76 percent / BF₃*Et₂O; NaBH₄ / various solvent(s) / 4.25 h / 0 - 20 °C

With sodium tetrahydroborate; boron trifluoride diethyl etherate; acetyl chloride; In 1,2-dichloro-ethane;

DOI:10.1021/jm050754u

upstream raw materials:

ethyl 4-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)benzoate

4-(4-carboxy-3,3-dimethyl-butyrylamino)-benzoic acid ethyl ester

3,3-dimethylglutaric anhydride

p-aminoethylbenzoate

Downstream raw materials:

4-(4,4-dimethylpiperidin-1-yl)benzoic acid

C₁₄H₁₉NO₂*ClH

C₁₄H₁₉NOS*ClH

C₁₄H₁₈ClNO*ClH