3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid
- CAS No.
- 61260-15-9
- Chemical Name:
- 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid
- Synonyms
- Dimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonate;3-dimethoxyphosphoryl-3H-2-benzofuran-1-one;Olapali impurity 3;(1,3-dihydro-3-oxo-1-isobenzofuranyl)phosphonate;3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid;3-oxo-1,3-Dihydroisobenzofuran-l-ylphosphonic acid;Dimethyl (3-oxo-1,3 dihydro-2-benzofur-1yl)phosphonate;Dimethyl(3-oxo-1,3dihydroisobenzfuran-1-yl) phosphonate;Dimethyl (1,3-dihydro-3-oxo-1-isobenzofuranyl)phosphonate;dimethyl (3-oxo-1,3-dihydro-2-benzofuran-1-yl)phosphonate
- CBNumber:
- CB22609834
- Molecular Formula:
- C10H11O5P
- Molecular Weight:
- 242.17
- MOL File:
- 61260-15-9.mol
- Modify Date:
- 2023/12/27 16:49:21
| Melting point | 97-99℃ |
|---|---|
| Boiling point | 402.0±45.0 °C(Predicted) |
| Density | 1.35 |
| storage temp. | under inert gas (nitrogen or Argon) at 2-8°C |
| form | solid |
| color | White |
| InChI | InChI=1S/C10H11O5P/c1-13-16(12,14-2)10-8-6-4-3-5-7(8)9(11)15-10/h3-6,10H,1-2H3 |
| InChIKey | KEKUNQAVGWOYDW-UHFFFAOYSA-N |
| SMILES | P(C1C2=C(C=CC=C2)C(=O)O1)(=O)(OC)OC |
SAFETY
Risk and Safety Statements
| Symbol(GHS) |  GHS07 |
|---|---|
| Signal word | Warning |
| Hazard statements | H319-H335-H302+H312+H332-H315 |
| Precautionary statements | P280-P301+P312-P362+P364 |
| HS Code | 2932990090 |
3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid Chemical Properties,Uses,Production
Uses
Dimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonate is a reagent used in the synthesis of 4-[3-(4-Cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorobenzyl]-2H-phthalazin-1-one, an inhibitor of both PARP-1 AND PARP-2 that shows standalone activity against BRCA1-deficient breast cancer cell lines.
Synthesis
Sodium methoxide (2.28 g,0.042 mol) was dissolved in methanol (40 mL) into a 150 mLround-bottom flask. To this solution, dimethyl hydrogen phosphite(4.8 mL, 0.049 mol) and 2-carboxybenzaldehyde (compound5, 5.00 g, 0.033 mol) were added by dripping at 0 °Cfor 30 min. Then the mixture was stirred at room temperaturefor 8 h.
After the reaction was completed, methanesulfonicacid (3.1 mL, 0.047 mol) was added dropwise and stirred for30 min. The solvent was removed under reduced pressure,following by adding 40 mol water.
The aqueous phase wasextracted with dichloromethane for three times, the combinedorganic phase was washed with water until neutral and driedwith anhydrous sodium sulfate. Dichloromethane was evaporatedunder reduced pressure to afford 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid(4.93 g, 99%)as white solid.
1H-NMR (500 MHz, DMSO-d6) δ: 3.62 (3H,d, J = 8 Hz), 3.86 (3H, d, J = 12 Hz), 6.36 (1H, d, J = 8 Hz),7.74-7.70 (2H, m), 7.91-7.88 (1H, m), 7.98-7.96 (1H, m).
3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid Preparation Products And Raw materials
Raw materials
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| Capot Chemical Co.,Ltd. | +86-（0）57185586718 +86-13336195806 | China | 29730 | 60 | Inquiry |
| Shanghai Daken Advanced Materials Co.,Ltd | +86-371-+86-371-66670886 | China | 19805 | 58 | Inquiry |
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