4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid

Name: 4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid
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CAS No. 1044598-91-5
Cat. No. CS-0006934
Molecule weight438.99
Purity≥98%
MDL No.MFCD16251302

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4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid|CS-0006934

Structure of 1044598-91-5

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General Information

CAS No. 1044598-91-5
Cat. No. CS-0006934
Purity ≥98%
MDL No. MFCD16251302
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₂₆H₃₁ClN₂O₂
Molecular Weight 438.99
Synonym(s) Benzoic acid, 4-[4-[[2-(4-chlorophenyl)-5,5-diMethyl-1-cyclohexen-1-yl]Methyl]-1-piperazinyl]-
SMILES CC1(C)CCC(C2=CC=C(Cl)C=C2)=C(CN3CCN(C4=CC=C(C(O)=O)C=C4)CC3)C1

Description

This tetrahydrobiphenyl-based piperazine derivative features a chlorinated, sterically shielded biphenyl core linked via a methylene bridge to a para-benzoic acid group. The scaffold integrates electron-rich piperazine and halogenated aromatic moieties, enabling robust interactions in target-directed medicinal chemistry campaigns. Designed for high functional group compatibility and stability under standard bench conditions, it serves as a key building block for bioactive molecule synthesis.

Application

4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid serves as a versatile building block for medicinal chemistry campaigns, enabling the construction of bioactive scaffolds through standard amide coupling and derivatization protocols. The molecule combines a stable tetrahydrobiphenyl core with a piperazine linker and carboxylic acid functionality, offering excellent functional group tolerance and bench stability. Its well-defined reactivity profile facilitates efficient purification and integration into complex molecular architectures.

Synthesis

Route1
- 1065604-70-7
- ~%
- In-stock
  
  1044598-91-5
References
- Journal of Medicinal Chemistry, , vol. 51, # 21 p. 6902 - 6915
Route2
- 1044598-93-7
- ~87%
- In-stock
  
  1044598-91-5
References
- Porter, Jason R.; Helmers, Mark R.; Wang, Ping; Furman, Jennifer L.; Joy, Stephen T.; Arora, Paramjit S.; Ghosh, Indraneel Chemical Communications, 2010 , vol. 46, # 42 p. 8020 - 8022

Safety Information

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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 43.78
LogP 5.8241
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 5

Other Classifications

Building Blocks Functional Group Carboxylic Acid

Building Blocks Skeleton Aliphatic heterocycle compounds Piperazine compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Key Words

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4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid

CAS No. 1044598-91-5

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