Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
3-옥소-1,3-디하이드로이소벤조푸란-1-일포스폰산
3-옥소-1,3-디하이드로이소벤조푸란-1-일포스폰산 · 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
식별자 및 물리적 특성
| CAS No. | 61260-15-9 |
|---|---|
| 분자식 | C10H11O5P |
| 평균 분자량 | 242.16 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 3-옥소-1,3-디하이드로이소벤조푸란-1-일포스폰산 |
화학 및 물리적 성질
| XLogP | 0.4 |
|---|---|
| 극성 표면적 | 61.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 16 |
| 형식 전하 | 0 |
| 복잡도 | 321 |
| 녹는점 | 97-99℃ |
| 끓는 점 | 402.0±45.0 °C(Predicted) |
| 밀도 | 1.35 |
| 저장 조건 | under inert gas (nitrogen or Argon) at 2-8°C |
| 물리적 상태 | 고체 |
| 색상 | 하얀색 |
| 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 |
안전 및 규제
| GHS 분류 | 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%) |
| 관세 코드 | 2932990090 |
용도
용도
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.