tert-Butyl 4-(2-aminoethyl)benzoate

Base Information

• Chemical Name: tert-Butyl 4-(2-aminoethyl)benzoate
• CAS No.: 135482-70-1
• Molecular Formula: C13H19NO2
• Molecular Weight: 221.30
• Hs Code.: 2922499990
• European Community (EC) Number: 809-145-1
• DSSTox Substance ID: DTXSID20576934
• Wikidata: Q72436699
• Mol file: 135482-70-1.mol

Synonyms:tert-Butyl 4-(2-aminoethyl)benzoate;135482-70-1;4-(2-Aminoethyl)benzoic acid tert-butyl ester;TERT-BUTYL 4-(2-AMINO-ETHYL)-BENZOATE;4-(2-amino-ethyl)-benzoic acid mono tert-butyl ester;SCHEMBL16594355;DTXSID20576934;MFCD04114531;AKOS009233039;AB18526;AS-30424;CS-0272767;EN300-1006819;4-(2-Amino-ethyl)-benzoic acid tert-butyl ester;A806938;tert-Butyl 4-(2-amino-ethyl)-benzoate, AldrichCPR

Chemical Property of tert-Butyl 4-(2-aminoethyl)benzoate

Chemical Property:

• Vapor Pressure: 0.000213mmHg at 25°C
• Refractive Index: 1.52
• Boiling Point: 326.6 °C at 760 mmHg
• PKA: 9.54±0.10(Predicted)
• Flash Point: 176.9 °C
• PSA: 52.32000
• Density: 1.037 g/cm³
• LogP: 2.84340
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 221.141578849
• Heavy Atom Count: 16
• Complexity: 225

Purity/Quality:

97% ^*data from raw suppliers

Tert-Butyl4-(2-Aminoethyl)Benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)C1=CC=C(C=C1)CCN
• Uses: Tert-Butyl 4-(2-Aminoethyl)Benzoate is useful in the preparation of biologically active small molecules

Technology Process of tert-Butyl 4-(2-aminoethyl)benzoate

There total 4 articles about tert-Butyl 4-(2-aminoethyl)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:

4-[2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-ethyl]-benzoic acid tert-butyl ester → 2-<4-(tert-butoxycarbonyl)phenyl>ethylamine (135482-70-1)

Guidance literature:

With hydrazine hydrate; In ethanol; at 80 ℃; for 1.5h; Yield given;

DOI:10.1021/jm00112a035

Reference yield:

tert-butyl-4-bromobenzoate (59247-47-1) → 2-<4-(tert-butoxycarbonyl)phenyl>ethylamine (135482-70-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 5 g / palladium acetate, tri-o-tolylphosphine, N,N-diisopropylethylamine / acetonitrile / 90 °C

2: 5 g / H₂ / 10percent Pd/C / ethanol; tetrahydrofuran / 2585.7 Torr

3: hydrazine hydrate / ethanol / 1.5 h / 80 °C

With hydrogen; palladium diacetate; hydrazine hydrate; N-ethyl-N,N-diisopropylamine; tris-(o-tolyl)phosphine; palladium on activated charcoal; In tetrahydrofuran; ethanol; acetonitrile;

DOI:10.1021/jm00112a035

Reference yield:

4-[(E)-2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-vinyl]-benzoic acid tert-butyl ester → 2-<4-(tert-butoxycarbonyl)phenyl>ethylamine (135482-70-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 5 g / H₂ / 10percent Pd/C / ethanol; tetrahydrofuran / 2585.7 Torr

2: hydrazine hydrate / ethanol / 1.5 h / 80 °C

With hydrogen; hydrazine hydrate; palladium on activated charcoal; In tetrahydrofuran; ethanol;

DOI:10.1021/jm00112a035

upstream raw materials:

tert-butyl-4-bromobenzoate

4-chlorobenzoyl chloride

Downstream raw materials:

2-[2-(p-t-butoxycarbonylphenyl)ethyl amino]-adenosine

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