193818-13-2

Basic information

• Product Name: 3-[4-(tertbutoxycarbonyl)piperazin-1-yl]benzoic acid
• Synonyms: 4-(3-carboxyphenyl)-1-Piperazinecarboxylic acid 1-(1,1-dimethylethyl)ester;1-Boc-4-(3-carboxyphenyl)-piperazine;tert-Butyl 4-(3-carboxyphenyl)piperazine-1-carboxylate;1-(3-carboxyphenyl)-4-Boc piperazine;3-[4-(tertbutoxycarbonyl)piperazin-1-yl]benzoic acid;3-(4-Boc-piperazin-1-yl)benzoic acid;3-(4-Boc-1-piperazinyl)benzoic Acid
• CAS NO: 193818-13-2
• Molecular Formula: C₁₆H₂₂N₂O₄
• Molecular Weight: 306.36
• Mol File: 193818-13-2.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 434.5 °C at 760 mmHg
• Flash Point: 216.6 °C
• Appearance: /
• Density: 1.213 g/cm³
• Refractive Index: 1.561
• PKA: 4.47±0.10(Predicted)
• CAS DataBase Reference: 3-[4-(tertbutoxycarbonyl)piperazin-1-yl]benzoic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 3-[4-(tertbutoxycarbonyl)piperazin-1-yl]benzoic acid(193818-13-2)
• EPA Substance Registry System: 3-[4-(tertbutoxycarbonyl)piperazin-1-yl]benzoic acid(193818-13-2)

Safety Data

• Hazardous Substances Data: 193818-13-2(Hazardous Substances Data)

Usage

General Description

The chemical 3-[4-(tert-butoxycarbonyl)piperazin-1-yl]benzoic acid, also known as tBoc-piperazine-benzoic acid, is a compound used in organic synthesis and drug development. It consists of a piperazine ring with a tert-butoxycarbonyl (tBoc) protecting group attached to the nitrogen atom, and a benzoic acid moiety. The tBoc group is commonly used to protect amines in organic synthesis, allowing for selective reactions at other functional groups. The compound can be used as an intermediate in the synthesis of pharmaceuticals and other biologically active compounds. It has potential applications in medicinal chemistry and drug discovery due to its ability to modulate biological activity.

InChI:InChI=1/C16H22N2O4/c1-16(2,3)22-15(21)18-9-7-17(8-10-18)13-6-4-5-12(11-13)14(19)20/h4-6,11H,7-10H2,1-3H3,(H,19,20)

Upstream product

• 179003-10-2 tert-butyl 4-(3-(methoxycarbonyl)phenyl)-piperazine-1-carboxylate 
• 4518-10-9 Methyl 3-aminobenzoate 
• 179003-08-8 3-piperazine-4-yl-benzoic acid methyl ester 
• 261925-94-4 tert-butyl 4-(3-(ethoxycarbonyl)-phenyl)piperazine-1-carboxylate 

Downstream Products

• 1035269-59-0 N-[5-[(3,5-dimethoxyphenyl)methoxy]-1H-pyrazol-3-yl]-3-piperazin-1-yl-benzamide 
• 1160833-83-9 4-[3-(2-amino-phenylcarbamoyl)-phenyl]-piperazine-1-carboxylic acid tert-butyl ester 
• 1149367-43-0 C₂₂H₂₇N₃O₄ 
• 756753-05-6 tert-butyl 4-(3-methylcarbamoylphenyl)piperazine-1-carboxylate 
• 1447332-02-6 3-{6-[3-(4-boc-piperazin-1-yl)benzoylamino]-1-oxo-1,3-dihydroisoindol-2-yl}propionic acid 
• 1447332-14-0 3-{6-[3-(4-boc-piperazin-1-yl)benzoylamino]-1-oxo-1,3-dihydroisoindol-2-yl}butyric acid 
• 1447330-37-1 3-[1-oxo-6-(3-piperazinium-1-yl-benzoylamino)-1,3-dihydroisoindol-2-yl]propionic acid trifluoroacetate 
• 1447330-50-8 3-[1-oxo-6-(3-piperazinium-4-yl-benzoylamino)-1,3-dihydroisoindol-2-yl]butyric acid chloride 
• 1447331-52-3 3-{6-[3-(4-boc-piperazin-1-yl)benzoylamino]-1-oxo-1,3-dihydroisoindol-2-yl}propionic acid methyl ester 
• 1447331-70-5 3-{6-[3-(4-boc-piperazin-1-yl)benzoylamino]-1-oxo-1,3-dihydroisoindol-2-yl}butyric acid methyl ester 
• 1416508-07-0 4-{3-[(R)-(1,2,3,4-tetrahydro-naphthalen-1-yl)carbamoyl]-phenyl}-piperazine-1-carboxylic acid tert-butyl ester 
• 1416508-08-1 3-piperazin-1-yl-N-(R)-1,2,3,4-tetrahydro-naphthalen-1-yl-benzamide 
• 1416508-04-7 3-{4-[2-(3,5-bis-difluoromethyl-pyrazol-1-yl)-acetyl]-piperazin-1-yl}-N-(R)-1,2,3,4-tetrahydro-naphthalen-1-yl-benzamide 

Relevant articles and documents

Synthesis, biological evaluation, X-ray molecular structure and molecular docking studies of RGD mimetics containing 6-amino-2,3-dihydroisoindolin-1-one fragment as ligands of integrin αiIbβ3

A series of novel RGD mimetics containing phthalimidine fragment was designed and synthesized. Their antiaggregative activity determined by Born's method was shown to be due to inhibition of fibrinogen binding to αIIbβ3. Molecular docking of RGD mimetics to αIIbβ3 receptor showed the key interactions in this complex, and also some correlations have been observed between values of biological activity and docking scores. The single crystal X-ray data were obtained for five mimetics.

Synthesis and SAR of piperazinyl-N-phenylbenzamides as inhibitors of hepatitis C virus RNA replication in cell culture

The RNA replication machinery of HCV is a multi-subunit membrane-associated complex. NS5A has emerged as an active component of HCV replicase, possibly involved in regulation of viral replication and resistance to the antiviral effect of interferon. We report here substituted piperazinyl-N-(aryl)benzamides as potent inhibitors of HCV replication exerted via modulation of the dimerization of NS5A.