Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-
5-METHOXYPIPERONAL · 3-METHOXYPIPERONAL · MYRISTICIN ALDEHYDE · 3-METHOXY-4,5-METHYLENEDIOXYBENZALDEHYDE · 7-methoxy-3-benzodioxole-5-carboxaldehyde · 7-Methoxy-1,3-benzodioxole-5-carbaldehyde · 5-Methoxypiperonal , (Myristicin Aldehyde) · 5-Methoxy-3,4-(methylenedioxy)benzaldehyde
식별자 및 물리적 특성
| CAS No. | 5780-07-4 |
|---|---|
| 분자식 | C9H8O4 |
| 평균 분자량 | 180.16 g/mol |
| 단동위원소 질량 | 180.04225874 g/mol |
| SMILES | COc1cc(C=O)cc2c1OCO2 |
| InChIKey | LOFRBHZYZCIOJO-UHFFFAOYSA-N |
| PubChem CID | 22016 |
| ChEMBL | CHEMBL3577782 |
| EC No. | 227-304-8 |
| DTXSID | DTXSID9064001 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 44.8 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 13 |
| 형식 전하 | 0 |
| 복잡도 | 194 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 녹는점 | 130-132°C |
| 끓는 점 | 110-115 °C(Press: 0.5 Torr) |
| 밀도 | 1.321±0.06 g/cm3(Predicted) |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | solid |
| 용해도 | 물에 불용성. |
| BRN | 384077 |
| InChI | 1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3 |
| InChIKey | LOFRBHZYZCIOJO-UHFFFAOYSA-N |
| SMILES | COc1cc(C=O)cc2OCOc12 |
| LogP(분배 계수) | 1.310 (est) |
| EPA | 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- (5780-07-4) |
안전 및 규제
| GHS 분류 | WarningH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- |
| 기타 안전 정보 | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| 수질 위해 등급(WGK) | WGK 3 |
| TSCA 등재 상태 | TSCA listed |
| 위험 문구(R) | 36/37/38 |
| 안전 문구(S) | 26-36/37/39 |
| 위험 등급 | IRRITANTAquatic Chronic 2 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
5-Methoxypiperonal is used in the synthesis of oxazole combretastatin A-4 analogs showing anti-tumor activity. It is also used in the synthesis of endothelin-A antagonist ABT-546, and further in the synthesis of antidepressant rolipram.