3,5-Bis(aminomethyl)benzoic acid

Base Information

• Chemical Name: 3,5-Bis(aminomethyl)benzoic acid
• CAS No.: 105995-43-5
• Molecular Formula: C₉H₁₂N₂O₂
• Molecular Weight: 180.206
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID20570270
• Wikidata: Q82457654
• Mol file: 105995-43-5.mol

Synonyms:3,5-Bis(aminomethyl)benzoic acid;105995-43-5;3,5-BIS-AMINOMETHYL-BENZOIC ACID;MFCD28144945;3,5-Bis(aminomethyl)benzoicacid;SCHEMBL7518116;DTXSID20570270;AKOS006286765;3,5-BIS-AMINOMETHYL-BENZOICACID;SY109106;CS-0440334

Chemical Property of 3,5-Bis(aminomethyl)benzoic acid

Chemical Property:

• Vapor Pressure: 3.5E-07mmHg at 25°C
• Boiling Point: 401.9°Cat760mmHg
• PKA: 3.20±0.10(Predicted)
• Flash Point: 196.9°C
• PSA: 89.34000
• Density: 1.269g/cm³
• LogP: 1.70280
• Storage Temp.: 2-8°C
• XLogP3: -3.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 180.089877630
• Heavy Atom Count: 13
• Complexity: 173

Purity/Quality:

99.90% ^*data from raw suppliers

3,5-Bis(aminomethyl)benzoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1CN)C(=O)O)CN

Technology Process of 3,5-Bis(aminomethyl)benzoic acid

There total 4 articles about 3,5-Bis(aminomethyl)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:

3,5-bis(aminomethyl)benzoic acid methyl ester (105995-42-4) → 3,5-bis(aminomethyl)benzoic acid (105995-43-5)

Guidance literature:

With hydrogenchloride; Heating;

DOI:10.1016/j.bmcl.2006.04.041

Reference yield:

methyl 3,5-dimethylbenzoate (25081-39-4) → 3,5-bis(aminomethyl)benzoic acid (105995-43-5)

Guidance literature:

Multi-step reaction with 4 steps

1.1: benzoyl peroxide; N-bromosuccinimide

1.2: 53 percent / diethyl phosphite; diisopropylethylamine

2.1: sodium azide

3.1: triphenylphosphine

4.1: aq. HCl / Heating

With hydrogenchloride; N-Bromosuccinimide; sodium azide; triphenylphosphine; dibenzoyl peroxide;

DOI:10.1016/j.bmcl.2006.04.041

Reference yield:

methyl 3,5-bis(bromomethyl)benzoate (29333-41-3) → 3,5-bis(aminomethyl)benzoic acid (105995-43-5)

Guidance literature:

Multi-step reaction with 3 steps

1: sodium azide

2: triphenylphosphine

3: aq. HCl / Heating

With hydrogenchloride; sodium azide; triphenylphosphine;

DOI:10.1016/j.bmcl.2006.04.041

upstream raw materials:

3,5-bis(aminomethyl)benzoic acid methyl ester

methyl 3,5-dimethylbenzoate

methyl 3,5-bis(bromomethyl)benzoate

methyl 3,5-bis(azidomethyl)benzoate