Methyl 3-(aminomethyl)benzoate

Base Information

• Chemical Name: Methyl 3-(aminomethyl)benzoate
• CAS No.: 93071-65-9
• Molecular Formula: C9H11NO2
• Molecular Weight: 165.192
• Hs Code.: 2922499990
• DSSTox Substance ID: DTXSID20383448
• Nikkaji Number: J1.117.690I
• Wikidata: Q72487048
• ChEMBL ID: CHEMBL1778128
• Mol file: 93071-65-9.mol

Synonyms:Methyl 3-(aminomethyl)benzoate;93071-65-9;3-Aminomethyl-benzoic acid methyl ester;METHYL3-(AMINOMETHYL)BENZOATE;Benzoic acid, 3-(aminomethyl)-, methyl ester;CHEMBL1778128;(3-(Methoxycarbonyl)Phenyl)Methanaminium;3-(Aminomethyl)benzoic acid methyl ester;methyl 3-aminomethyl-benzoate;SCHEMBL307892;DTXSID20383448;OWBKDJSKHXGOJY-UHFFFAOYSA-N;AB7438;BDBM50232697;MFCD06797940;3-Aminomethylbenzoic acid methyl ester;AKOS002337602;SB40019;AS-44845;BP-11962;FT-0693534;EN300-57593;A898034;J-522661

Chemical Property of Methyl 3-(aminomethyl)benzoate

Chemical Property:

• Melting Point: 37-39 °C
• Boiling Point: 279.8 °C at 760 mmHg
• PKA: 8.76±0.10(Predicted)
• Flash Point: 139 °C
• PSA: 52.32000
• Density: 1.121 g/cm³
• LogP: 1.63220
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 165.078978594
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

99%, ^*data from raw suppliers

Methyl3-(Aminomethyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC(=C1)CN

Technology Process of Methyl 3-(aminomethyl)benzoate

There total 13 articles about Methyl 3-(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: 95.0%

3-(1, 3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid methyl ester (781632-38-0) → 3-methoxycarbonyl benzylamine (93071-65-9)

Guidance literature:

With hydrazine; In tetrahydrofuran; water; Reflux;

DOI:10.1021/ja108212v

Reference yield: 92.0%

methyl 3-cyanobenzoate (13531-48-1) → 3-methoxycarbonyl benzylamine (93071-65-9)

Guidance literature:

Reference yield: 70.0%

methyl 3-(azidomethyl)benzoate (180863-54-1) → 3-methoxycarbonyl benzylamine (93071-65-9)

Guidance literature:

With triphenylphosphine; In tetrahydrofuran; at 0 - 20 ℃; for 15h;

DOI:10.1002/chem.201500881

upstream raw materials:

methanol

3-(aminomethyl)benzoic acid hydrochloride

methyl 3-(azidomethyl)benzoate

methyl 3-cyanobenzoate

Downstream raw materials:

methyl 3-(phthalimido-N-acetamidomethyl)benzoate

methyl 3-(isothiocyanatomethyl)benzoate

methyl 3-(N-benzyloxycarbonylamino(methyl))benzoate

methyl 3-(n-pentylsulfonamidomethyl)benzoate

Refernces

• 1、 Karmakar, Ujjwal,Samanta, Rajarshi. "Pd(II)-Catalyzed Direct Sulfonylation of Benzylamines Using Sodium Sulfinates". . p. 2850 - 2861. Retrieved 2019/03/29.
• 2、 Behera, Harekrushna,Ramkumar, Venkatachalam,Madhavan, Nandita. "Cation-Transporting Peptides: Scaffolds for Functionalized Pores?". supporting information. p. 10179 - 10184. Retrieved 2015/07/07.