Methyl 4-amino-3-cyanobenzoate

Name: Methyl 4-amino-3-cyanobenzoate
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CAS No. 159847-80-0
Cat. No. CS-0043714
Purity≥97%
MDL No.MFCD16038776

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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+
Accessible (Haz class 3, 4, 5 or 8), International	$238.00+

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Methyl 4-amino-3-cyanobenzoate|CS-0043714

Structure of 159847-80-0

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General Information

CAS No. 159847-80-0
Cat. No. CS-0043714
Purity ≥97%
MDL No. MFCD16038776
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₉H₈N₂O₂
Molecular Weight 176.17
Synonym(s) Benzoic acid, 4-aMino-3-cyano-, Methyl ester
SMILES O=C(OC)C1=CC=C(N)C(C#N)=C1

Description

Methyl 4-amino-3-cyanobenzoate features a para-amino group and a meta-cyano substituent on the benzoate scaffold, enabling selective coupling reactions in pharmaceutical intermediates. The electron-rich amine facilitates nucleophilic additions, while the nitrile group offers conjugation stability and compatibility with transition-metal catalysis under standard conditions.

Application

Methyl 4-amino-3-cyanobenzoate serves as a versatile synthetic intermediate for heterocyclic scaffolds and pharmaceutical building blocks. The ortho-cyano and amino groups enable sequential functionalization, while the ester moiety supports selective transformations. Its bench-stable nature and compatibility with standard coupling, cyclization, and reduction protocols facilitate efficient access to complex architectures in medicinal chemistry and process development workflows.

Synthesis

Route1
- 615-57-6
- ~%
- In-stock
  
  159847-80-0
References
- Crosby, John; Moilliet, Jock; Parratt, Julian S.; Turner, Nicolas J. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994 , # 13 p. 1679 - 1688
Route2
- 67-56-1
- In-stock
  
  19619-22-8
- ~%
- In-stock
  
  159847-81-1
- In-stock
  
  159847-80-0
References
- Crosby, John; Moilliet, Jock; Parratt, Julian S.; Turner, Nicolas J. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994 , # 13 p. 1679 - 1688

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-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 76.11
LogP 0.92708
H_Acceptors 4
H_Donors 1
Rotatable_Bonds 1

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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Methyl 4-amino-3-cyanobenzoate

CAS No. 159847-80-0

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