Methyl 4-pyrrolidin-1-ylbenzoate

Base Information

• Chemical Name: Methyl 4-pyrrolidin-1-ylbenzoate
• CAS No.: 129414-26-2
• Molecular Formula: C12H15NO2
• Molecular Weight: 205.257
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00426266
• Nikkaji Number: J3.607.427B
• Wikidata: Q82239211
• Mol file: 129414-26-2.mol

Synonyms:129414-26-2;methyl 4-pyrrolidin-1-ylbenzoate;METHYL 4-(PYRROLIDIN-1-YL)BENZOATE;Methyl 4-(1-pyrrolidinyl)benzenecarboxylate;Methyl 4-Pyrrolidin-1-1ylbenzoate;1-[4-(Methoxycarbonyl)phenyl]pyrrolidine;Oprea1_736029;SCHEMBL2951325;DTXSID00426266;XNIVNLQKURGIAY-UHFFFAOYSA-N;MFCD00731259;AKOS000348825;EA-0708;AC-26530;4-(1-pyrrolidinyl)benzoic acid methyl ester;4-Pyrrolidin-1-yl-benzoic acid methyl ester;CS-0061847;FT-0643109;4-pyrrolidine-1-yl-benzoic acid methyl ester;Benzoicacid,4-(1-pyrrolidinyl)-,methyl ester;J3.607.427B;A805936;W-205311

Chemical Property of Methyl 4-pyrrolidin-1-ylbenzoate

Chemical Property:

• Vapor Pressure: 9.5E-05mmHg at 25°C
• Melting Point: 141 °C
• Refractive Index: 1.553
• Boiling Point: 338.9 °C at 760 mmHg
• Flash Point: 135.9 °C
• PSA: 29.54000
• Density: 1.128g/cm³
• LogP: 2.13840
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.110278721
• Heavy Atom Count: 15
• Complexity: 216

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-(1-Pyrrolidinyl)benzenecarboxylate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Harmful:

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)N2CCCC2

Technology Process of Methyl 4-pyrrolidin-1-ylbenzoate

There total 19 articles about Methyl 4-pyrrolidin-1-ylbenzoate 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%

pyrrolidine (123-75-1) + 4-methoxycarbonylphenyl bromide (619-42-1) → 4-pyrrolidin-1-yl-benzoic acid methyl ester (129414-26-2)

Guidance literature:

With 1,3-bis[(diphenylphosphino)propane]dichloronickel(II); N,N,N′,N′-tetramethyl-N″-tert-butylguanidine; 4-phenyl-N-methylpyridinium iodide; 4,4'-di-tert-butyl-2,2'-bipyridine; zinc; In dimethyl sulfoxide; at 80 ℃; for 8h; Reagent/catalyst; Inert atmosphere;

DOI:10.1002/chem.202002800

Reference yield: 95.0%

methanol (67-56-1) + 4-(pyrrolidine-1-yl)benzoic acid (22090-27-3) → 4-pyrrolidin-1-yl-benzoic acid methyl ester (129414-26-2)

Guidance literature:

With thionyl chloride; for 5h; Reagent/catalyst;

DOI:10.1080/00304948.2017.1260396

Reference yield: 85.0%

pyrrolidine (123-75-1) + methyl 4-flurobenzoate (403-33-8) → 4-pyrrolidin-1-yl-benzoic acid methyl ester (129414-26-2)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 140 ℃; for 16h; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.201808560

upstream raw materials:

pyrrolidine

4-methoxycarbonylphenyl bromide

2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl

Butane-1,4-diol

Downstream raw materials:

C₂₁H₂₁N₃O₆

2-methyl-8-(4-(pyrrolidin-1-yl)phenyl)chromeno[7,8-d]imidazol-6(1H)-one

4-(pyrrolidine-1-yl)benzoic acid

4-(pyrrolidin-1-yl)benzoyl chloride

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