Tert-butyl 4-(aminomethyl)benzoate

Base Information

• Chemical Name: Tert-butyl 4-(aminomethyl)benzoate
• CAS No.: 107045-28-3
• Molecular Formula: C12H17NO2
• Molecular Weight: 207.272
• Hs Code.: 2922499990
• European Community (EC) Number: 826-629-8
• ChEMBL ID: CHEMBL5020888
• DSSTox Substance ID: DTXSID20561183
• Wikidata: Q82444865
• Mol file: 107045-28-3.mol

Synonyms:tert-butyl 4-(aminomethyl)benzoate;107045-28-3;Tert-butyl 4-aminomethyl-benzoate;4-(Aminomethyl)benzoic acid tert-butyl ester;4-Amino-methyl-benzoic acid mono tert-butyl ester;SCHEMBL422913;CHEMBL5020888;DTXSID20561183;tert-butyl4-(aminomethyl)benzoate;YCEJUWBZSJVVNE-UHFFFAOYSA-N;AB6520;MFCD04973451;AKOS008140762;AS-7052;SB30469;4-aminomethylbenzoic acid tert-butyl ester;4-aminomethyl-benzoic acid tert-butyl ester;CS-0139645;EN300-93131;F2147-3918;Z600614468

Chemical Property of Tert-butyl 4-(aminomethyl)benzoate

Chemical Property:

• Boiling Point: 311.8±25.0 °C(Predicted)
• PKA: 8.66±0.10(Predicted)
• PSA: 52.32000
• Density: 1.052±0.06 g/cm3(Predicted)
• LogP: 2.80090
• Storage Temp.: Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 207.125928785
• Heavy Atom Count: 15
• Complexity: 212

Purity/Quality:

98.5% ^*data from raw suppliers

4-Amino-methyl-benzoic acid mono tert-butyl ester >97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)C1=CC=C(C=C1)CN
• Uses: Tert-butyl 4-(aminomethyl)benzoate is a reactant in the preparation of benzimidazoles and analogs and their use as protein kinase inhibitors.

Technology Process of Tert-butyl 4-(aminomethyl)benzoate

There total 8 articles about Tert-butyl 4-(aminomethyl)benzoate 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: 96.7%

tert-butyl 4-((2,2,2-trifluoroacetamido)methyl)benzoate → 4-(aminomethyl)benzoic acid tert-butyl ester (107045-28-3)

Guidance literature:

With potassium carbonate; In methanol; water; at 20 ℃; for 18h; Sealed tube;

Reference yield: 93.4%

4-(benzyloxycarbonylaminomethyl)benzoic acid tert-butyl ester (220851-46-7) → 4-(aminomethyl)benzoic acid tert-butyl ester (107045-28-3)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol;

DOI:10.1002/jlcr.1163

Reference yield: 90.0%

tert-butyl 4-cyanobenzoate (55696-50-9) → 4-(aminomethyl)benzoic acid tert-butyl ester (107045-28-3)

Guidance literature:

With Rh/Al₂O₃; hydrogen; In ethanol; for 4h; under 3102.97 Torr;

DOI:10.1016/j.bmcl.2011.06.027

upstream raw materials:

4-(benzyloxycarbonylaminomethyl)benzoic acid tert-butyl ester

p-aminomethylbenzoic acid

4-((benzyloxycarbonylamino)methyl)benzoic acid

tert-butyl 4-cyanobenzoate

Downstream raw materials:

4-[(2-nitro-benzenesulfonylamino)-methyl]-benzoic acid tert-butyl ester

4-(6-chloro-4-oxopyrido[3,4-d]pyrimidin-3-ylmethyl)benzoic acid tert-butyl ester

4-{4'-[2-(2'''-chloroethyl)-1,2,4-thiadiazolidine-3,5-dionyl]} sodium benzoate

C₁₃H₁₅NO₂S