96534-02-0

Basic information

• Product Name: methyl 3-((diethoxyphosphoryl)methyl)benzoate
• Synonyms: methyl 3-((diethoxyphosphoryl)methyl)benzoate;3-(Diethoxyphosphorylmethyl)-benzoic acid methyl ester
• CAS NO: 96534-02-0
• Molecular Formula: C₁₃H₁₉O₅P
• Molecular Weight: 286.27
• Mol File: 96534-02-0.mol
• Article Data: 8

Chemical Properties

• Appearance: /
• CAS DataBase Reference: methyl 3-((diethoxyphosphoryl)methyl)benzoate(CAS DataBase Reference)
• NIST Chemistry Reference: methyl 3-((diethoxyphosphoryl)methyl)benzoate(96534-02-0)
• EPA Substance Registry System: methyl 3-((diethoxyphosphoryl)methyl)benzoate(96534-02-0)

Safety Data

• Hazardous Substances Data: 96534-02-0(Hazardous Substances Data)

Upstream product

• 1129-28-8 3-methoxycarbonylbenzyl bromide 
• 122-52-1 triethyl phosphite 
• 99-36-5 1-methoxycarbonyl-3-methylbenzene 
• 99-04-7 m-Toluic acid 
• 1711-06-4 3-Methylbenzoyl chloride 
• 67853-03-6 methyl 3-(hydroxymethyl)benzoate 
• 1459-93-4 dimethyl Isophthalate 
• 121-91-5 isophthalic acid 
• 1877-71-0 benzene 1,3-dicarboxylic acid monomethyl ester 

Downstream Products

• 1268245-10-8 (-)-3-(2-(2-chloro-4-((5-cyclopropyl-3-(2,6-dichlorophenyl)isoxazol-4-yl)methoxy)phenyl)cyclopropyl)benzoic acid 
• 1268245-69-7 C₂₂H₂₇ClO₃Si 
• 1263281-96-4 C₁₇H₁₅ClO₃ 
• 1268246-69-0 3-(2-(2-chloro-4-((5-cyclopropyl-3-(3,5-dichloropyridin-4-yl)isoxazol-4-yl)methoxy)phenyl)cyclopropyl)-benzoic acid 
• 1268245-12-0 4-(4-((4-(2-(3-carboxyphenyl)cyclopropyl)-3-chlorophenoxy)methyl)-5-cyclopropylisoxazol-3-yl)-3,5-dichloropyridine 1-oxide 
• 1268245-13-1 3-(2-(2-chloro-4-((1-(2,6-dichlorophenyl)-4-isopropyl-1H-1,2,3-triazol-5-yl)methoxy)phenyl)cyclopropyl)benzoic acid 
• 1268245-11-9 3-(2-(2-chloro-4-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)phenyl)cyclopropyl)benzoic acid 
• 1169947-65-2 C₁₆H₁₃ClO₃ 
• 142646-13-7 3-carboxybenzylophosphonic acid 

Relevant articles and documents

Design, synthesis and biological evaluation of stilbene derivatives as novel inhibitors of protein tyrosine phosphatase 1B

By imitating the scaffold of lithocholic acid (LCA), a natural steroidal compound displaying Protein Tyrosine Phosphatase 1B (PTP1B) inhibitory activity, a series of stilbene derivatives containing phenyl-substituted isoxazoles were designed and synthesized. The structures of the title compounds were confirmed by 1H-NMR, 13C-NMR and HRMS. Activities of the title compounds were evaluated on PTP1B and the homologous enzyme TCPTP by using a colorimetric assay. Most of the target compounds had good activities against PTP1B. Among them, compound 29 (IC50 = 0.91 ± 0.33 μM), characterized by a 5-(2,3-dichlorophenyl) isoxazole moiety, exhibited an activity about 14-fold higher than the lead compound LCA and a 4.2-fold selectivity over TCPTP. Compound 29 was identified as a competitive inhibitor of PTP1B with a Ki value of 0.78 μM in enzyme kinetic studies.

Supramolecular networks formation in crystals of 3-carboxybenzylphosphonic acid, its complexes and salts: From coordination bonds to weak intermolecular interactions

3-Carboxybenzylphosphonic acid (H3L) (1), three complexes [Ca(H2L)2(H2O)3]n (2), [Ca(H2L)2(H2O)2]n (3) and [Ca(H2L)2(H2O)4] bipy (4) and two polymorphs of the salt (bipyH2)(H2L)2 (5, 6), were prepared and their structures were determined by single crystal X-ray diffraction analysis. Compounds 2 and 3 are polymeric species whereas 4 is a mononuclear complex. The calcium ion in 2, 3 and 4 is coordinated by monodeprotonated phosphonic groups (-PO3H-) and water molecules, the carboxylic group remains in the protonated form. The polymer chains or monomeric units are linked together by hydrogen bonds and ionic forces in the case of salts to afford three-dimensional layered supramolecular structures. Also the π...π stacking interactions in compounds 4, 5 and 6 contribute to the stabilization of the structures.

Novel FXR (NR1H4) binding and activity modulating compounds

The present invention relates to compounds which bind to the NR1H4 receptor (FXR) and act as agonists of the NR1H4 receptor (FXR). The invention further relates to the use of the compounds for the preparation of a medicament for the treatment of diseases and/or conditions through binding of said nuclear receptor by said compounds, and to a process for the synthesis of said compounds.