207346-42-7 | Methyl 2-amino-4,5-difluorobenzoate

CAS:207346-42-7 | Methyl 2-amino-4,5-difluorobenzoate,Description

“Methyl 2-amino-4,5-difluorobenzoate” is a chemical compound with the molecular formula C8H7F2NO2. It has an average mass of 187.143 Da and a monoisotopic mass of 187.044479 Da.

Molecular Structure Analysis

The molecular structure of “Methyl 2-amino-4,5-difluorobenzoate” consists of a benzene ring substituted with two fluorine atoms, an amino group, and a methyl ester group. The presence of these functional groups can influence the compound’s reactivity and properties.

Physical And Chemical Properties Analysis

“Methyl 2-amino-4,5-difluorobenzoate” has a density of 1.4±0.1 g/cm3. Its boiling point is 274.1±40.0 °C at 760 mmHg. The compound has a molar refractivity of 42.3±0.3 cm3. It has 3 H bond acceptors, 2 H bond donors, and 2 freely rotating bonds.

Scientific Research Applications

Antitumor Applications

Methyl 2-amino-4,5-difluorobenzoate, and its related compounds, have shown promising applications in antitumor research. Notably, novel 2-(4-aminophenyl)benzothiazoles, which are structurally related, exhibit selective and potent antitumor properties. These compounds, including 2-(4-amino-3-methylphenyl)-5-fluorobenzothiazole, are being developed for their potential in treating carcinomas, such as breast and ovarian cancers. They work by inducing cytochrome P450 1A1, leading to the formation of reactive metabolites and DNA adducts in sensitive tumor cells, contributing to their antitumor efficacy. This is evident in both in vitro studies and in vivo xenograft models (Leong et al., 2003), (Bradshaw et al., 2002).

Spectroscopic and Structural Studies

Methyl 2-amino-4,5-difluorobenzoate is also a subject of interest in spectroscopy and computational chemistry. Studies have been conducted on its vibrational properties using FT-Raman and FT-IR spectroscopy. These studies help in understanding the molecular dynamics and structure of such compounds, which is crucial in designing molecules with desired properties for various applications, including pharmaceuticals (Sundaraganesan et al., 2007).

Corrosion Inhibition Research

Related compounds, such as 2-amino-4-methyl-thiazole, demonstrate potential in corrosion inhibition, particularly for protecting metals like mild steel in acidic environments. This application is significant in industrial settings where corrosion can be a costly issue. The effectiveness of these inhibitors is assessed using electrochemical impedance spectroscopy and other analytical methods, highlighting their potential in materials science and engineering (Yüce et al., 2014) .

Synthesis and Medicinal Chemistry

The synthesis of methyl 2-amino-4,5-difluorobenzoate and related compounds is another key area of research. These processes are essential for developing new drugs and understanding the relationship between molecular structure and biological activity. For example, the synthesis of trisubstituted imidazoles, which are important in medicinal chemistry, can be achieved using methodologies that might also apply to the synthesis of methyl 2-amino-4,5-difluorobenzoate derivatives (Zaman et al., 2005).

Safety And Hazards

“Methyl 2-amino-4,5-difluorobenzoate” is harmful by inhalation, in contact with skin, and if swallowed. It causes skin irritation, serious eye irritation, and may cause respiratory irritation. Safety measures include washing skin with copious amounts of water for at least 15 minutes while removing contaminated clothing and shoes.

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