161373-05-3

Basic information

• Product Name: BENZOIC ACID,3-(2-PHENYLETHYL)-
• Synonyms: BENZOIC ACID,3-(2-PHENYLETHYL)-;3-(2-phenylethyl)benzoic acid;3-phenethylbenzoic acid
• CAS NO: 161373-05-3
• Molecular Formula: C₁₅H₁₄O₂
• Molecular Weight: 226.27
• Mol File: 161373-05-3.mol

Chemical Properties

• Boiling Point: 373.2±21.0 °C(Predicted)
• Appearance: /
• Density: 1.157±0.06 g/cm3(Predicted)
• PKA: 4.27±0.10(Predicted)
• CAS DataBase Reference: BENZOIC ACID,3-(2-PHENYLETHYL)-(CAS DataBase Reference)
• NIST Chemistry Reference: BENZOIC ACID,3-(2-PHENYLETHYL)-(161373-05-3)
• EPA Substance Registry System: BENZOIC ACID,3-(2-PHENYLETHYL)-(161373-05-3)

Safety Data

• Hazardous Substances Data: 161373-05-3(Hazardous Substances Data)

Usage

Uses

Used in Food and Beverage Industry:
BENZOIC ACID, 3-(2-PHENYLETHYL)is used as a flavoring agent and preservative in the food and beverage industry. Its antimicrobial properties help prevent the growth of bacteria and fungi, ensuring the freshness and safety of food products.
Used in Pharmaceutical Industry:
BENZOIC ACID, 3-(2-PHENYLETHYL)is utilized in the production of various pharmaceuticals. Its unique chemical structure and properties make it a valuable component in the development of new drugs and medications.
Used as a Chemical Intermediate:
In the field of organic chemistry, BENZOIC ACID, 3-(2-PHENYLETHYL)serves as a chemical intermediate in the synthesis of other organic compounds. Its versatile structure allows for further modification and functionalization, enabling the creation of new molecules with specific properties and applications.

Upstream product

• 194605-54-4 3-phenethylbenzoic acid methyl ester 
• 575-61-1 Isoaurone 
• 139425-23-3 (E)-methyl 3-styrylbenzoate 
• 56981-97-6 3-methoxycarbonyl-benzyl-triphenylphosphonium bromide 
• 100-52-7 benzaldehyde 
• 668262-39-3 methyl 5-bromo-2-{[3-(phenylethynyl)benzoyl]amino}benzoate 
• 14518-67-3 methyl 4-(phenylethyl)benzoate 
• 3277-89-2 phenethylmagnesium bromide 
• 107658-28-6 methyl 3-(trifluoromethylsulfonyloxy)benzoate 
• 19438-10-9 methyl 3-hydroxybenzoate 
• 536-74-3 phenylacetylene 
• 25692-41-5 methyl 3-styrylbenzoate 
• 52178-50-4 Methyl 3-formylbenzoate 
• 773-47-7 dimethyl benzylphosphonate 

Downstream Products

• 1210-35-1 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-one 
• 7011-98-5 3-benzyl-3H-isobenzofuran-1-one 
• 2674-44-4 3-phenyl-isochroman-1-one 
• 1034734-37-6 C₁₉H₂₀ClNO₂ 
• 873330-33-7 3-phenethyl-N-propylbenzamide 

Relevant articles and documents

Demonstrating Ligandability of the LC3A and LC3B Adapter Interface

Autophagy is the common name for a number of lysosome-based degradation pathways of cytosolic cargos. The key components of autophagy are members of Atg8 family proteins involved in almost all steps of the process, from autophagosome formation to their selective fusion with lysosomes. In this study, we show that the homologous members of the human Atg8 family proteins, LC3A and LC3B, are druggable by a small molecule inhibitor novobiocin. Structure-activity relationship (SAR) studies of the 4-hydroxy coumarin core scaffold were performed, supported by a crystal structure of the LC3A dihydronovobiocin complex. The study reports the first nonpeptide inhibitors for these protein interaction targets and will lay the foundation for the development of more potent chemical probes for the Atg8 protein family which may also find applications for the development of autophagy-mediated degraders (AUTACs).

Development of Dipeptidic hGPR54 Agonists

A series of dipeptides were designed as potential agonists of the human KiSS1-derived peptide receptor (hGPR54). While the sequence Arg-Trp-NH2was the most efficient in terms of affinity, we established a convergent synthetic strategy to optimi

De-novo designed library of benzoylureas as inhibitors of BCL-X L: Synthesis, structural and biochemical characterization

The prosurvival BCL-2 proteins are attractive yet challenging targets for medicinal chemists. Their involvement in the initiation and progression of many, if not all, tumors makes them prime targets for developing new anticancer therapies. We present our approach based on de novo structure-based drug design. Using known structural information from complexes engaging opposing members of the BCL-2 family of proteins, we designed peptidomimetic compounds using a benzoylurea scaffold to reproduce key interactions between these proteins. A library stemming from the initial de novo designed scaffold led to the discovery of ligands with low micromolar potency (KD = 4 μM) and selectivity for BCL-XL. These compounds bind in the canonical BH3 binding groove in a binding mode distinct from previously known BCL-2 inhibitors. The results of our study provide insight into the design of a new class of antagonists targeting a challenging class of protein-protein interactions.

Alpha-helical mimetics

Benzoyl urea derivatives that are alpha helical peptides mimetics that mimic BH3-only proteins, compositions containing them, their conjugation to cell-targeting-moieties, and their use in the regulation of cell death are disclosed. The benzoyl urea derivatives are capable of binding to and neutralizing pro-survival Bcl-2 proteins. Use of benzoyl urea derivatives in the treatment and/or prophylaxis of diseases or conditions associated with deregulation of cell death are also described.

Mass spectrum fragmentation of 10,11-dIHYDRO-5H-dIBENZO[a,d]cyclohepten-5- one

The dibenzo[a,d]cycloheptene skeleton is of importance taking into account the presence of this moiety in different compounds having theoretical or practical interest. A key intermediate in the synthesis of such compounds is 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one. The study of the MS fragmentation of this ketone may give information about the possible fragmentation of similar compounds. The central seven-member ring leads to a different MS fragmentation pattern, compared with the simple dibenzylic ketone (bcnzophenone). The formation energy (ΔHf) of the molecules and ions resulted during fragmentation have been calculated by the semi-empirical methods AM1, using the package of programmes HyperChem 5.11.

ALPHA-HELICAL MIMETICS

Benzoyl urea derivatives that are alpha helical peptide mimetics that mimic BH3-only proteins, compositions containing them, their conjugation to cell-targeting moieties, and their use in the regulation of cell death are disclosed. The benzoyl urea derivatives are capable of binding to and neutralising pro-survival Bcl-2 proteins. Use of the benzoyl urea derivatives in the treatment and/or prophylaxis of diseases or conditions associated with deregulation of cell death are also disclosed.

ANTIBACTERIAL AGENTS

The present invention relates to antibacterial agents that are useful for sterilization, sanitation, antisepsis, and disinfection.

Inhibitors of histone deacetylase

The invention relates to the inhibition of histone deacetylase. The invention provides compounds and methods for inhibiting histone deacetylase enzymatic activity. The invention also provides compositions and methods for treating cell proliferative diseases and conditions.

4-Aminoquinolines: Novel nociceptin antagonists with analgesic activity

Small-molecule nociceptin antagonists were synthesized to examine their therapeutic potential. After a 4-aminoquinoline derivative was found to bind with the human ORL1 receptor, a series of 4-aminoquinolines and related compounds were synthesized and their binding was evaluated. Elucidation of structure - Activity relationships eventually led to the optimum compounds. One of these compounds, N-(4-amino-2-methylquinolin-6-yl)-2-(4-ethylphenoxymethyl)benzamide hydrochloride (11) not only antagonized nociceptin-induced allodynia in mice but also showed analgesic effect in a hot plate test using mice and in a formalin test using rats. Its analgesic effect was not antagonized by the opioid antagonist naloxone. These results indicate that this nociceptin antagonist has the potential to become a novel type of analgesic that differs from μ-opioid agonists.