Ethyl 4-(prop-2-ynylamino)benzoate

Name: Ethyl 4-(prop-2-ynylamino)benzoate
Brand: ChemScene
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CAS No. 101248-36-6
Cat. No. CS-M1339
Purity≥98%
MDL No.MFCD19596318

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
Hazmat Ground shipping	$50.00+
Inaccessible (Haz class 6.1 or 9), Domestic	$68.00+
Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
Inaccessible (Haz class 6.1 or 9), International	$108.00+
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Ethyl 4-(prop-2-ynylamino)benzoate|CS-M1339

Structure of 101248-36-6

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General Information

CAS No. 101248-36-6
Cat. No. CS-M1339
Purity ≥98%
MDL No. MFCD19596318
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₂H₁₃NO₂
Molecular Weight 203.24
Synonym(s) Benzoic acid, 4-(2-propynylamino)-, ethyl ester (9CI)
SMILES O=C(C1=CC=C(C=C1)NCC#C)OCC

Description

Ethyl 4-(prop-2-ynylamino)benzoate features a propargylamine handle attached to an aromatic ester, enabling efficient coupling in click chemistry workflows. The terminal alkyne group facilitates copper-catalyzed azide-alkyne cycloaddition, while the ethyl ester serves as a stable, bench-stable synthetic intermediate. This compound integrates readily into bioconjugation and probe design applications.

Application

Ethyl 4-(prop-2-ynylamino)benzoate serves as a versatile building block in synthetic organic chemistry, enabling efficient access to substituted anilines and heterocyclic scaffolds via Cu-catalyzed azide-alkyne cycloaddition or nucleophilic displacement reactions. The propargylamine moiety provides a reactive alkyne handle for click chemistry applications, while the ester group offers compatibility with standard functional group manipulations. Bench-stable and readily purified by chromatography, it facilitates streamlined synthesis of complex molecular architectures relevant to medicinal chemistry and materials science.

Synthesis

Route1
- 106-96-7
- In-stock
  
  94-09-7
- ~%
- In-stock
  
  101248-36-6
References
- Journal of Medicinal Chemistry, , vol. 29, p. 1754 - 1760
Route2
- 107-19-7
- In-stock
  
  94-09-7
- ~63%
- In-stock
  
  101248-36-6
References
- Journal of Medicinal Chemistry, , vol. 29, # 7 p. 1263 - 1269

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 38.33
LogP 1.9084
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 4

Other Classifications

Building Blocks Functional Group Amine

Building Blocks Functional Group Alkyne

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Chemical Biology Pharmaceutical Development and Drug Discovery Research Conjugation Chemistry/Click Chemistry Terminal Alkynes

Chemical Biology Conjugation Chemistry/Click Chemistry Terminal Alkynes

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Ethyl 4-(prop-2-ynylamino)benzoate

CAS No. 101248-36-6

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