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Dimethyl (3-oxo-1,3-dihydro-2-benzofuran-1-yl)phosphonate
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
識別子と物理属性
| CAS No. | 61260-15-9 |
|---|---|
| 分子式 | C10H11O5P |
| 平均分子量 | 242.16 g/mol |
| 単同位体質量 | 242.03441008 g/mol |
| SMILES | COP(=O)(OC)C1OC(=O)c2ccccc21 |
| InChIKey | KEKUNQAVGWOYDW-UHFFFAOYSA-N |
| PubChem CID | 11118213 |
| EC No. | 964-929-1 |
| DTXSID | DTXSID60455870 |
化学・物理的性質
| XLogP | 0.4 |
|---|---|
| 極性表面積 | 61.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 5 |
| 回転可能結合数 | 3 |
| 重原子数 | 16 |
| 形式電荷 | 0 |
| 複雑度 | 321 |
| 融点 | 97-99℃ |
| 沸点 | 402.0±45.0 °C(Predicted) |
| 密度 | 1.35 |
| 貯蔵条件 | under inert gas (nitrogen or Argon) at 2-8°C |
| 外観・状態 | solid |
| 色 | 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 |
安全性と法規制
| GHS 分類 | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| 税関コード | 2932990090 |
用途
使用
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.