78606-96-9

Basic information

• Product Name: 2-(2-METHYLBENZYL)-MALONIC ACID
• Synonyms: 2-(2-METHYLBENZYL)-MALONIC ACID;RARECHEM DK HC T303;2-(2-Methoxybenzyl)malonic acid
• CAS NO: 78606-96-9
• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21
• Mol File: 78606-96-9.mol
• Article Data: 5

Chemical Properties

• Boiling Point: 393 °C at 760 mmHg
• Flash Point: 205.6 °C
• Appearance: /
• Density: 1.291 g/cm³
• Vapor Pressure: 7E-07mmHg at 25°C
• Refractive Index: 1.571
• PKA: 3.22±0.11(Predicted)
• CAS DataBase Reference: 2-(2-METHYLBENZYL)-MALONIC ACID(CAS DataBase Reference)
• NIST Chemistry Reference: 2-(2-METHYLBENZYL)-MALONIC ACID(78606-96-9)
• EPA Substance Registry System: 2-(2-METHYLBENZYL)-MALONIC ACID(78606-96-9)

Safety Data

• Hazardous Substances Data: 78606-96-9(Hazardous Substances Data)

Usage

General Description

2-(2-Methylbenzyl)-malonic acid is a chemical compound with the molecular formula C12H12O4. It is a malonic acid derivative that contains a methylbenzyl group. 2-(2-METHYLBENZYL)-MALONIC ACID has potential applications in the field of organic synthesis and pharmaceutical research. It can be used as a building block to create complex organic molecules, including pharmaceutical drugs and agrochemicals. Its unique structure makes it a versatile intermediate for the synthesis of various organic compounds, making it an important reagent in the field of organic chemistry.

InChI:InChI=1/C11H12O4/c1-7-4-2-3-5-8(7)6-9(10(12)13)11(14)15/h2-5,9H,6H2,1H3,(H,12,13)(H,14,15)

Upstream product

• 529-20-4 2-methylphenyl aldehyde 
• 552-45-4 1-chloromethyl-2-methylbenzene 
• 6619-57-4 diethyl 2-(2-methylbenzyl)-malonate 
• 58818-65-8 o-methylphenylmethylenemalonic acid 
• 89-92-9 2-methylbenzyl bromide 
• 105-53-3 diethyl malonate 

Downstream Products

• 22084-89-5 3-(2-methylphenyl)propanoic acid 
• 192987-46-5 4-[1-(1-hydroxy-4-methylindanyl)]-N-(triphenylmethyl)imidazole 
• 85829-29-4 3-(2-methylphenyl)propionic acid chloride 
• 24644-78-8 4-methylindanone 

Relevant articles and documents

Medetomidine analogs as α2-adrenergic ligands. 3. Synthesis and biological evaluation of a new series of medetomidine analogs and their potential binding interactions with α2-adrenoceptors involving a 'methyl pocket'

The synthesis and the biological evaluation of a new series of medetomidine analogs are reported. The substitution pattern at the phenyl ring of the tetralin analogs had a distinct influence on the α2- adrenoceptor binding affinity. 4-Methylindan analog 6 was the most potent α2-adrenoceptor binding ligand among these 4-substituted imidazoles, and its α2-adrenoceptor selectivity was greater than the 5-methyl tetralin analog 4c. Ligand-pharmacophore and receptor modeling were combined to rationalize α2-adrenoceptor binding data of the imidazole analogs in terms of ligand-receptor interactions. The structure-activity relationships that were apparent from this and previous studies were qualitatively rationalized by the binding site models of the α2-adrenoceptor. The benzylic methyl group of medetomidine or the naphthyl analog 2a was superimposable with the α-methyl group of (-)-α-methylnorepinephrine and fit into the proposed 'methyl pocket' of the α2-adrenoceptor defined by the residues Leu110, Leu169, Phe391, and Thr395.

ENKEPHALINASE ENZYME INHIBITING COMPOUNDS

Chiral 2-(2-benzyl-3-mercaptopropionylamino)-1-alkanol derivatives and chiral 2-(2-benzyl-3-mercaptopropionylamino)-4-methylthiobutyric acids are inhibitors of enkephalinase enzyme, reflecting their clinical utility as analgesics or anticonvulsant agents, or as therapy for disorders in which endogenous enkephalin levels are below normal.

SYNTHESIS OF 3-METHYLCHOLANTHRENE

A novel synthesis of 3-methylcholanthrene is described which is operationally simpler than the method in current use and is potentially applicable to the synthesis of a wide range of other polycyclic hydrocarbons and their oxidized carcinogenic metabolites.