4-(pyrrolidin-1-ylmethyl)benzoic Acid

Base Information

• Chemical Name: 4-(pyrrolidin-1-ylmethyl)benzoic Acid
• CAS No.: 159691-25-5
• Molecular Formula: C₁₂H₁₅NO₂
• Molecular Weight: 205.257
• Hs Code.: 2933990090
• European Community (EC) Number: 630-194-8
• DSSTox Substance ID: DTXSID10360248
• ChEMBL ID: CHEMBL3593491
• Mol file: 159691-25-5.mol

Synonyms:4-(pyrrolidin-1-ylmethyl)benzoic Acid;159691-25-5;4-Pyrrolidin-1-ylmethyl-benzoic acid;4-(PYRROLIDIN-1-YLMETHYL)BENZOICACID;4-((pyrrolidin-1-yl)methyl)benzoic acid;4-[(pyrrolidin-1-yl)methyl]benzoic acid;SCHEMBL2787677;CHEMBL3593491;DTXSID10360248;DOEIPZUTRVMWAB-UHFFFAOYSA-N;MFCD05240081;4-(1-pyrrolidinylmethyl)-benzoic acid;AKOS000100780;4-(pyrrolidin-1-ium-1-ylmethyl)benzoate;AM803277;BAS 08909135;Benzoic acid, 4-(1-pyrrolidinylmethyl)-;BS-41645;CS-0035949;FT-0677316;EN300-15212;A883287;SR-01000367347;SR-01000367347-1;BRD-K74533708-001-01-9;Z57725365;F1967-2068

Chemical Property of 4-(pyrrolidin-1-ylmethyl)benzoic Acid

Chemical Property:

• Vapor Pressure: 3.37E-05mmHg at 25°C
• Melting Point: 184 °C
• Refractive Index: 1.596
• Boiling Point: 340.3°Cat760mmHg
• PKA: 4.03±0.10(Predicted)
• Flash Point: 159.6°C
• PSA: 40.54000
• Density: 1.203g/cm³
• LogP: 1.91850
• Storage Temp.: 2-8°C
• XLogP3: -0.5
• Hydrogen Bond Donor Count: 1
• 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

4-(pyrrolidin-1-ylmethyl)benzoicAcidhydrochloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(pyrrolidin-1-ylmethyl)benzoic Acid

There total 3 articles about 4-(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:

methyl 4-formylbenzoate (1571-08-0) → 4-((pyrrolidin-1-yl)methyl)benzoic acid (159691-25-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium tris(acetoxy)borohydride / dichloromethane / 5 h / 20 °C

2.1: sodium hydroxide / methanol / 4 h / 20 °C

2.2: pH 2

With sodium tris(acetoxy)borohydride; sodium hydroxide; In methanol; dichloromethane;

DOI:10.1016/j.bmc.2015.12.001

Reference yield:

Methyl 3-formylbenzoate (52178-50-4) → 4-((pyrrolidin-1-yl)methyl)benzoic acid (159691-25-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: chloroform / 1 h / 0 °C

1.2: 16 h / 0 - 23 °C

2.1: water; lithium hydroxide / methanol / 1 h / 40 °C

With water; lithium hydroxide; In methanol; chloroform;

Reference yield:

pyrrolidine (123-75-1) + p-(chloromethyl)benzoic acid (1642-81-5) → 4-((pyrrolidin-1-yl)methyl)benzoic acid (159691-25-5)

Guidance literature:

In ethanol; for 24h; Reflux;

DOI:10.1002/bkcs.10377 DOI:10.1007/s00044-016-1659-y

upstream raw materials:

pyrrolidine

p-(chloromethyl)benzoic acid

methyl 4-formylbenzoate

Methyl 3-formylbenzoate

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