850462-64-5

Basic information

• Product Name: 5-Fluoro-2-Methyl-3-nitrobenzoic acid
• Synonyms: Benzoic acid, 5-fluoro-2-Methyl-3-nitro-
• CAS NO: 850462-64-5
• Molecular Formula: C₈H₆FNO₄
• Molecular Weight: 199.1359432
• Mol File: 850462-64-5.mol
• Article Data: 21

Chemical Properties

• Boiling Point: 337.9°C at 760 mmHg
• Flash Point: 158.2°C
• Appearance: /
• Density: 1.482g/cm³
• Vapor Pressure: 3.97E-05mmHg at 25°C
• Refractive Index: 1.577
• Storage Temp.: Sealed in dry,Room Temperature
• PKA: 2.69±0.20(Predicted)
• CAS DataBase Reference: 5-Fluoro-2-Methyl-3-nitrobenzoic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 5-Fluoro-2-Methyl-3-nitrobenzoic acid(850462-64-5)
• EPA Substance Registry System: 5-Fluoro-2-Methyl-3-nitrobenzoic acid(850462-64-5)

Safety Data

• Hazardous Substances Data: 850462-64-5(Hazardous Substances Data)

Usage

General Description

5-Fluoro-2-Methyl-3-nitrobenzoic acid is a chemical compound with the molecular formula C8H6FNO4. It is a derivative of benzoic acid, containing a fluorine atom, a methyl group, and a nitro group. 5-Fluoro-2-Methyl-3-nitrobenzoic acid is used in organic synthesis and pharmaceutical research. It can be used to produce pharmaceutical drugs, as a reagent in chemical reactions, and as a building block for more complex organic molecules. 5-Fluoro-2-Methyl-3-nitrobenzoic acid is a white to off-white crystalline powder, and it has a characteristic aromatic odor. It should be handled and stored with care due to its potential hazards.

InChI:InChI=1/C8H6FNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)

Upstream product

• 33184-16-6 5-fluoro-2-methylbenzoic acid 
• 452-73-3 2-chloro-4-fluorotoluene 
• 1422-53-3 2-bromo-4-fluorotoluene 
• 13194-67-7 4-fluoro-2-iodotoluene 

Downstream Products

• 246877-30-5 5-fluoro-2-methyl-3-nitrobenzoic acid benzyl ester 
• 246877-31-6 3-amino-5-fluoro-2-methylbenzoic acid 
• 246877-29-2 5-fluoro-3-hydroxy-2-methylbenzoic acid 
• 697739-03-0 5-fluoro-2-methyl-3-nitrobenzoic acid methyl ester 
• 1207453-97-1 8-(4-((dimethylamino)methyl)phenyl)-9-(1-methyl-1H-imidazol-2-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one 
• 1207455-40-0 9-(1-methyl-1H-imidazol-2-yl)-8-(4-(pyrrolidin-1-ylmethyl)phenyl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one 
• 1207453-90-4 6-fluoro-4-nitroisobenzofuran-1(3H)-one 
• 1207453-91-5 4-amino-6-fluoroisobenzofuran-1(3H)-one 
• 1207453-92-6 (E)-4-(benzylideneamino)-6-fluoroisobenzofuran-1(3H)-one 
• 1207453-93-7 ethyl 7-fluoro-3-(1-methyl-1H-imidazol-2-yl)-4-oxo-2-phenyl-1,2,3,4-tetrahydroquinoline-5-carboxylate 
• 1207453-95-9 (E)-6-fluoro-4-(4-fluorobenzylideneamino)isobenzofuran-1(3H)-one 
• 1207453-98-2 ethyl 2-(4-(diethoxymethyl)phenyl)-3-(1-methyl-1H-imidazol-2-yl)-4-oxo-1,2,3,4-tetrahydroquinoline-5-carboxylate 
• 1207453-99-3 8-(4-(diethoxymethyl)phenyl)-9-(1-methyl-1H-imidazol-2-yl)-8,9-dihydro-2H-pyrido[4,3,2-de]phthalazin-3(7H)-one 
• 1207454-00-9 4-(9-(1-methyl-1H-imidazol-2-yl)-3-oxo-3,7,8,9-tetrahydro-2H-pyrido[4,3,2-de]phthalazin-8-yl)benzaldehyde 

Relevant articles and documents

METHOD FOR PREPARATION OF 5-FLUORO-2-METHYL-3-NITROBENZOIC ACID AND ITS METHYL ESTER

The invention discloses a method for preparation of 5-fluoro-2-methyl-3-nitrobenzoic acid and its methyl ester by conversion of 5-fluoro-2-methylbenzoic acid with fuming nitric acid and oleum and subsequent conversion with methanol.

Development of potential preclinical candidates with promising in vitro ADME profile for the inhibition of type 1 and type 2 17β-Hydroxysteroid dehydrogenases: Design, synthesis, and biological evaluation

Estrogens are the major female sex steroid hormones, estradiol (E2) being the most potent form in humans. Disturbing the balance between E2 and its weakly active oxidized form estrone (E1) leads to diverse types of estrogen-dependent diseases such as endometriosis or osteoporosis. 17β-Hydroxysteroid dehydrogenase type 1 (17β-HSD1) catalyzes the biosynthesis of E2 by reduction of E1 while the type 2 enzyme catalyzes the reverse reaction. Thus, 17β-HSD1 and 17β-HSD2 are attractive targets for treatment of estrogen-dependent diseases. Recently, we reported the first proof-of-principle study of a 17β-HSD2 inhibitor in a bone fracture mouse model, using subcutaneous administration. In the present study, our aim was to improve the in vitro ADME profile of the most potent 17β-HSD1 and 17β-HSD2 inhibitors described so far. The optimized compounds show strong and selective inhibition of both the human enzymes and their murine orthologs. In addition, they display good metabolic stability in human liver microsomes (S9 fraction), low in vitro cytotoxicity as well as better aqueous solubility and physicochemical properties compared to the lead compounds. These achievements make the compounds eligible for testing in preclinical in vivo animal model studies on the effects of inhibition of 17β-HSD1 and 17β-HSD2.

Preparation method for 2-methyl-5-fluorobenzoic acid

The invention discloses a preparation method for 2-methyl-5-fluorobenzoic acid. The method comprises the steps of reacting 2-X-4-fluorotoluene with magnesium chips to form a Grignard reagent, and converting the obtained Grignard reagent to obtain the 2-methyl-5-fluorobenzoic acid, wherein X is selected from chloro, bromo or iodo.