3-(4-Methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid

Name: 3-(4-Methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid
Brand: ChemScene
Availability: InStock
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CAS No. 641571-13-3
Cat. No. CS-0210798
Molecule weight270.21
Purity≥98%
MDL No.MFCD09998833

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Type	HazMat Fee
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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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3-(4-Methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid|CS-0210798

Structure of 641571-13-3

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General Information

CAS No. 641571-13-3
Cat. No. CS-0210798
Purity ≥98%
MDL No. MFCD09998833
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₂H₉F₃N₂O₂
Molecular Weight 270.21
Synonym(s) 3-(4-Methylimidazol-1-yl)-5-trifluoromethylbenzoic acid
SMILES CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)C(=O)O

Description

This trifluoromethyl-substituted benzoic acid features a methyl-imidazole handle for bioconjugation, delivering enhanced solubility and stability in aqueous media. The electron-deficient aryl core enables efficient coupling reactions under standard conditions.

Application

3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid serves as a versatile building block for medicinal chemistry campaigns, enabling rapid access to bioactive heterocyclic scaffolds. Its orthogonal functional groups—namely the carboxylic acid and electron-deficient trifluoromethyl-substituted aryl ring—facilitate downstream derivatization via amide coupling, esterification, or Suzuki-type cross-coupling. The imidazole moiety offers hydrogen-bonding capability and metabolic stability, enhancing ligand affinity in target-directed synthesis. Bench-stable and readily purified by recrystallization, it supports scalable, reproducible workflows in API development.

Synthesis

Route1
- In-stock
  
  641571-12-2
- ~81%
- In-stock
  
  641571-13-3
References
- Choi, Hwan Geun; Ren, Pingda; Adrian, Francisco; Sun, Fangxian; Lee, Hyun Soo; Wang, Xia; Ding, Qiang; Zhang, Guobao; Xie, Yongping; Zhang, Jianming; Liu, Yi; Tuntland, Tove; Warmuth, Markus; Manley, Paul W.; Mestan, Juergen; Gray, Nathanael S.; Sim, Taebo Journal of Medicinal Chemistry, 2010 , vol. 53, # 15 p. 5439 - 5448

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 55.12
LogP 2.89772
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aromatic heterocycle compounds Imidazole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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3-(4-Methyl-1h-imidazol-1-yl)-5-(trifluoromethyl)benzoic acid

CAS No. 641571-13-3

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