4-((Benzylamino)methyl)benzoic acid

Base Information

• Chemical Name: 4-((Benzylamino)methyl)benzoic acid
• CAS No.: 190662-37-4
• Molecular Formula: C15H15NO2
• Molecular Weight: 241.29
• European Community (EC) Number: 673-486-0
• NSC Number: 122451
• DSSTox Substance ID: DTXSID90298313
• Nikkaji Number: J2.890.657I
• ChEMBL ID: CHEMBL186292
• Mol file: 190662-37-4.mol

Synonyms:4-((benzylamino)methyl)benzoic acid;190662-37-4;4-(Benzylaminomethyl)benzoic acid;4-[(benzylamino)methyl]benzoic acid;4-(Benzylamino-methyl)-benzoic acid;NSC122451;CHEMBL186292;NSC-122451;ChemDiv2_003026;NCIStruc1_001988;NCIStruc2_000853;Oprea1_500863;SCHEMBL4745543;DTXSID90298313;XRCNKDDGDMDMDE-UHFFFAOYSA-N;HMS1377J12;4-((benzylamino)methyl)benzoicacid;BDBM50154450;CCG-37604;NCGC00014254;NCI122451;STL303083;AKOS002123441;SB80860;NCGC00014254-02;NCGC00097363-01;BS-50889;NCI60_000531;CS-0201974;EU-0096395;E82411;SR-01000579523;SR-01000579523-1

Chemical Property of 4-((Benzylamino)methyl)benzoic acid

Chemical Property:

• PSA: 49.33000
• LogP: 3.06550
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 241.110278721
• Heavy Atom Count: 18
• Complexity: 253

Purity/Quality:

98%min ^*data from raw suppliers

4-((Benzylamino)methyl)benzoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CNCC2=CC=C(C=C2)C(=O)O

Technology Process of 4-((Benzylamino)methyl)benzoic acid

There total 5 articles about 4-((Benzylamino)methyl)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: 70.0%

methyl 4-((benzylamino)methyl)benzoate (190655-55-1) → NSC 122451 (190662-37-4)

Guidance literature:

With lithium hydroxide; water; In tetrahydrofuran; at 70 ℃; for 17h; Product distribution / selectivity;

Reference yield:

4-Carboxybenzaldehyde (619-66-9) + benzylamine (100-46-9) → NSC 122451 (190662-37-4)

Guidance literature:

4-Carboxybenzaldehyde; benzylamine; acetic acid; In methanol; 1,2-dichloro-ethane; at 20 ℃; for 0.25h;

With sodium tris(acetoxy)borohydride; In methanol; 1,2-dichloro-ethane; at 60 ℃; for 16h; Product distribution / selectivity;

Reference yield:

N-benzyl-(4-methoxycarbonylphenyl)methanimine (193821-09-9) → NSC 122451 (190662-37-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium tetrahydroborate / methanol / 4 h / 0 - 20 °C

2: lithium hydroxide; water / tetrahydrofuran / 17 h / 70 °C

With lithium hydroxide; sodium tetrahydroborate; water; In tetrahydrofuran; methanol;

upstream raw materials:

4-Carboxybenzaldehyde

benzylamine

methyl 4-((benzylamino)methyl)benzoate

N-benzyl-(4-methoxycarbonylphenyl)methanimine

Downstream raw materials:

4-(((tert-butoxycarbonyl)benzylamino)methyl)benzoic acid

4-((benzylamino)methyl)-N'-phenylbenzohydrazide

N-benzyl-4-((benzylamino)methyl)-N'-phenylbenzohydrazide

4-(((3-aminopropyl)(benzyl)amino)methyl)-N'-phenylbenzohydrazide

Refernces