2-(Boc-aminomethyl)benzoic acid

Base Information

• Chemical Name: 2-(Boc-aminomethyl)benzoic acid
• CAS No.: 669713-61-5
• Molecular Formula: C₁₃H₁₇NO₄
• Molecular Weight: 251.282
• Hs Code.: 2924299090
• European Community (EC) Number: 635-778-6
• Mol file: 669713-61-5.mol

Synonyms:2-(Boc-aminomethyl)benzoic acid;669713-61-5;2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic Acid;2-(tert-Butoxycarbonylaminomethyl)benzoic acid;2-[(Boc-amino)methyl]benzoic acid;2-(Boc-aminomethyl)benzoicacid;SCHEMBL1808874;FAZMFLNCRFKVDW-UHFFFAOYSA-N;MFCD10565780;AKOS025404044;AS-47612;2-(Boc-aminomethyl)benzoic acid, >=97%;CS-0205859;EN300-396871;F14639;2-((tert-butoxycarbonyl)aminomethyl)benzoic acid;2-({[(tert-butoxy)carbonyl]amino}methyl)benzoic acid;Z1505692703

Chemical Property of 2-(Boc-aminomethyl)benzoic acid

Chemical Property:

• PSA: 89.62000
• LogP: 2.42660
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 251.11575802
• Heavy Atom Count: 18
• Complexity: 309

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-[[(tert-Butoxycarbonyl)amino]methyl]benzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)NCC1=CC=CC=C1C(=O)O
• Uses: 2-[[(tert-Butoxycarbonyl)amino]methyl]benzoic Acid is a reagent used in the synthesis of amixicile scaffolds I inhibitor against Clostridium difficile.

Technology Process of 2-(Boc-aminomethyl)benzoic acid

There total 1 articles about 2-(Boc-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:

→ Boc-aminomethylbenzoic acid (669713-61-5)

Guidance literature:

Reference yield: 40.0%

2-amino-5-nitro-1,3-thiazole (121-66-4,176384-36-4,8023-00-5) + Boc-aminomethylbenzoic acid (669713-61-5) → tert-butyl 2-((5-nitrothiazol-2-yl)carbamoyl)benzylcarbamate

Guidance literature:

With dmap; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; In tetrahydrofuran; for 55h; Inert atmosphere; Reflux;

DOI:10.1128/AAC.00670-16

Reference yield:

Boc-aminomethylbenzoic acid (669713-61-5) → 2-(aminomethyl)-N-(5-nitrothiazol-2-yl)benzamide hydrochloride

Guidance literature:

Multi-step reaction with 2 steps

1: benzotriazol-1-ol; dmap; triethylamine; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide / tetrahydrofuran / 55 h / Inert atmosphere; Reflux

2: trifluoroacetic acid / dichloromethane / 1 h / 20 °C / Inert atmosphere

With dmap; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; triethylamine; trifluoroacetic acid; In tetrahydrofuran; dichloromethane;

DOI:10.1128/AAC.00670-16