3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid
- CAS NO.:61260-15-9
- Empirical Formula: C10H11O5P
- Molecular Weight: 242.17
- MDL number: MFCD16883476
- SAFETY DATA SHEET (SDS)
- Update Date: 2023-12-27 16:49:21
What is 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid?
The Uses of 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid
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).
Properties of 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid
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 |
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 |
Safety information for 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid
Signal word | Warning |
Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
Computed Descriptors for 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid
InChIKey | KEKUNQAVGWOYDW-UHFFFAOYSA-N |
SMILES | P(C1C2=C(C=CC=C2)C(=O)O1)(=O)(OC)OC |
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