Lot numbers can be found on the outside label of a product:
Dimethyl 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonate
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CAS No. 61260-15-9
- Cat. No. CS-M0104
- Purity≥98%
- MDL No.MFCD16883476
*For research and further manufacturing use only, not for direct human use.
Structure of 61260-15-9
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General Information
- CAS No. 61260-15-9
- Cat. No. CS-M0104
- Purity ≥98%
- MDL No. MFCD16883476
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₁₀H₁₁O₅P
- Molecular Weight 242.17
- Synonym(s) Dimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonate
- SMILES O=P(OC)(OC)C(C1=CC=CC=C12)OC2=O
Description
Dimethyl 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonate features a fused benzene ring system with a ketone and phosphonate functional group in close proximity, enabling direct participation in transition-metal-catalyzed C–H functionalization. The electron-deficient dihydroisobenzofuran scaffold enhances reactivity in Pd(II)-mediated transformations. This bench-stable reagent integrates efficiently into synthetic sequences requiring ortho-functionalization of aromatic rings.
Application
Dimethyl 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonate serves as a versatile synthon for the construction of substituted isobenzofuran scaffolds and functionalized phosphonate derivatives. Its ortho-ester functionality enables efficient intramolecular cyclization, while the phosphonate group facilitates C–C bond formation via Horner-Wadsworth-Emmons or related olefination reactions. The compound exhibits good bench stability and compatibility with standard purification methods, making it suitable for iterative synthesis in medicinal chemistry and materials science applications.
Synthesis
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Route1
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96-36-6 -
119-67-5 - ~96%
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In-stock
61260-15-9
References
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KUDOS PHARMACEUTICALS LIMITED Patent: WO2006/21801 A1, 2006 ; Location in patent: Page/Page column 43 ; WO 2006/021801 A1
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Route2
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In-stock
16859-59-9 -
124-41-4
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868-85-9
- ~96%
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In-stock
61260-15-9
References
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KUDOS PHARMACEUTICALS LIMITED; MAYBRIDGE LIMITED Patent: WO2004/80976 A1, 2004 ; Location in patent: Page 46 ; WO 2004/080976 A1
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Route3
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67-56-1
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124-41-4
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119-67-5
- ~90%
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In-stock
61260-15-9
References
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GLOBAL BLOOD THERAPEUTICS, INC.; CYTOKINETICS, INC.; THE REGENTS OF THE UNIVERSITY OF CALIFORNIA; METCALF, Brian; CHUANG, Chihyuan; WARRINGTON, Jeffrey; PAULVANNAN, Kumar; JACOBSON, Matthew P.; HUA, Lan; MORGAN, Bradley Patent: WO2013/102142 A1, 2013 ; Location in patent: Paragraph 0166 ;
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 61.83
- LogP 2.3415
- H_Acceptors 5
- H_Donors 0
- Rotatable_Bonds 3
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Key Words
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