3-(Pyrrolidin-1-ylmethyl)benzoic acid

Base Information

• Chemical Name: 3-(Pyrrolidin-1-ylmethyl)benzoic acid
• CAS No.: 884507-41-9
• Molecular Formula: C12H15NO2
• Molecular Weight: 205.257
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30588306
• Mol file: 884507-41-9.mol

Synonyms:3-(pyrrolidin-1-ylmethyl)benzoic acid;884507-41-9;3-[(Pyrrolidin-1-yl)methyl]benzoic acid;SCHEMBL11369241;DTXSID30588306;MFCD05841592;3-(1-Pyrrolidinylmethyl)benzoic acid;3-(pyrrolidin-1-ylmethyl)benzoicacid;AKOS000100779;MCULE-1752543904;TS-02932;CS-0434270;EN300-51381;F21200;Z57725320;F1967-2076

Chemical Property of 3-(Pyrrolidin-1-ylmethyl)benzoic acid

Chemical Property:

• PSA: 40.54000
• LogP: 1.91850
• XLogP3: -1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.110278721
• Heavy Atom Count: 15
• Complexity: 224

Purity/Quality:

99%, ^*data from raw suppliers

3-(Pyrrolidin-1-ylmethyl)benzoic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCN(C1)CC2=CC(=CC=C2)C(=O)O

Technology Process of 3-(Pyrrolidin-1-ylmethyl)benzoic acid

There total 2 articles about 3-(Pyrrolidin-1-ylmethyl)benzoic acid 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: 34.0%

pyrrolidine (123-75-1) + m-formylphenyl benzoic acid (619-21-6) → 3-((pyrrolidin-1-yl)methyl)benzoic acid (884507-41-9)

Guidance literature:

With sodium tris(acetoxy)borohydride; acetic acid; In 1,2-dichloro-ethane; at 20 ℃; for 24h;

DOI:10.1021/acs.jmedchem.5b00114

Reference yield: 27.0%

methyl 3-[(pyrrolidin-1-yl)methyl]-benzoate (321198-22-5) → 3-((pyrrolidin-1-yl)methyl)benzoic acid (884507-41-9)

Guidance literature:

With sodium hydroxide; In methanol; at 25 ℃; for 20h;

DOI:10.3390/ph14050412

Reference yield: 52.0%

3-((pyrrolidin-1-yl)methyl)benzoic acid (884507-41-9) → (3-(pyrrolidin-1-ylmethyl)phenyl)methanol (91271-59-9)

Guidance literature:

With hydrogenchloride; borane-THF; In tetrahydrofuran; water; at 90 ℃; Sealed tube;

upstream raw materials:

pyrrolidine

m-formylphenyl benzoic acid

methyl 3-[(pyrrolidin-1-yl)methyl]-benzoate

Downstream raw materials:

(3-(pyrrolidin-1-ylmethyl)phenyl)methanol

C₁₂H₁₄ClNO