41221-47-0

Basic information

• Product Name: METHYL 3-ISOCYANATOBENZOATE
• Synonyms: METHYL 3-ISOCYANATOBENZOATE;3-(METHOXYCARBONYL)PHENYL ISOCYANATE;3-CARBOMETHOXYPHENYL ISOCYANATE;3-Carbomethoxyphenyl isocyanate, GC 97%;3-CARBOMETHOXYPHENYL ISOCYANATE 99%;3-Carbomethoxyphenyl isocyanate,99%;3-isocyanatobenzoic acid methyl ester
• CAS NO: 41221-47-0
• Molecular Formula: C₉H₇NO₃
• Molecular Weight: 177.16
• EINECS: -0
• Product Categories: Isocyanates;Nitrogen Compounds;Organic Building Blocks
• Mol File: 41221-47-0.mol
• Article Data: 9

Chemical Properties

• Melting Point: 35-38 °C(lit.)
• Boiling Point: 309.06°C (rough estimate)
• Flash Point: >230 °F
• Appearance: /
• Density: 1.3312 (rough estimate)
• Vapor Pressure: 0.00645mmHg at 25°C
• Refractive Index: 1.5200 (estimate)
• Storage Temp.: 0-6°C
• Sensitive: Moisture Sensitive
• CAS DataBase Reference: METHYL 3-ISOCYANATOBENZOATE(CAS DataBase Reference)
• NIST Chemistry Reference: METHYL 3-ISOCYANATOBENZOATE(41221-47-0)
• EPA Substance Registry System: METHYL 3-ISOCYANATOBENZOATE(41221-47-0)

Safety Data

• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37
• RIDADR: 2811
• WGK Germany: 3
• HazardClass: 6.1
• PackingGroup: III
• Hazardous Substances Data: 41221-47-0(Hazardous Substances Data)

Usage

Chemical Properties

OFF-WHITE TO LIGHT BROWN CRYSTALLINE SOLID

InChI:InChI=1/C9H7NO3/c1-13-9(12)7-3-2-4-8(5-7)10-6-11/h2-5H,1H3

Upstream product

• 75-44-5 phosgene 
• 4518-10-9 Methyl 3-aminobenzoate 
• 1877-71-0 benzene 1,3-dicarboxylic acid monomethyl ester 
• 32315-10-9 bis(trichloromethyl) carbonate 
• 2905-65-9 methyl 3-chlorobenzoate 
• 917-61-3 sodium isocyanate 
• 503-38-8 trichloromethyl chloroformate 
• 92146-82-2 tert-butyl 3-aminobenzoate 
• 618-95-1 methyl 3-nitrobenzoate 
• 87360-24-5 3-amino-benzoic acid methyl ester hydrochloride 
• 99-05-8 meta-aminobenzoic acid 

Downstream Products

• 131450-03-8 3-(3-{(S)-5-[(S)-2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-5-[(S)-1-((S)-1-carbamoyl-2-phenyl-ethylcarbamoyl)-2-carboxy-ethylcarbamoyl]-pentyl}-ureido)-benzoic acid methyl ester 
• 154063-69-1 3-{3-[2-Oxo-1-(2-oxo-2-o-tolyl-ethyl)-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl]-ureido}-benzoic acid methyl ester 
• 212701-37-6 3-({(S)-2-[(S)-1-(Benzyl-methyl-carbamoyl)-2-naphthalen-2-yl-ethylcarbamoyl]-pyrrolidine-1-carbonyl}-amino)-benzoic acid methyl ester 
• 212701-40-1 3-({(S)-2-[(S)-1-(Benzyl-methyl-carbamoyl)-2-naphthalen-2-yl-ethylcarbamoyl]-pyrrolidine-1-carbonyl}-amino)-benzoic acid 
• 154063-70-4 3-[3-[2,3-dihydro-1-(2'-methylphenacyl)-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]ureido]benzoic acid 

Relevant articles and documents

Investigating Bicyclobutane-Triazolinedione Cycloadditions as a Tool for Peptide Modification

Acyl bicyclobutanes are shown to engage in strain-promoted cycloaddition reactions with a diverse array of triazolinedione reagents. The synthesis of an orthogonally protected urazole building block enabled the facile preparation of amino acid- and peptid

Inhibitors of Dengue virus and West Nile virus proteases based on the aminobenzamide scaffold

Dengue and West Nile viruses (WNV) are mosquito-borne members of flaviviruses that cause significant morbidity and mortality. There is no approved vaccine or antiviral drugs for human use to date. In this study, a series of functionalized meta and para aminobenzamide derivatives were synthesized and subsequently screened in vitro against Dengue virus and West Nile virus proteases. Four active compounds were identified which showed comparable activity toward the two proteases and shared in common a meta or para(phenoxy)phenyl group. The inhibition constants (Ki) for the most potent compound 7n against Dengue and West Nile virus proteases were 8.77 and 5.55 μM, respectively. The kinetics data support a competitive mode of inhibition of both proteases by compound 7n. This conclusion is further supported by molecular modeling. This study reveals a new chemical scaffold which is amenable to further optimization to yield potent inhibitors of the viral proteases via the combined utilization of iterative medicinal chemistry/structure-activity relationship studies and in vitro screening.

CHEMOKINE RECEPTOR BINDING COMPOUNDS

The present invention relates to chemokine receptor binding compounds, pharmaceutical compositions and their use. More specifically, the present invention relates to modulators of chemokine receptor activity, preferably modulators of CCR5. Thesd compounds demonstrate protective effects against infection of target cells by a human immunodeficiency virus (HIV).