Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Daidzein
7-hydroxy-3-(4-hydroxyphenyl-2,3,5,6-d4)-4H-1-benzopyran-4-one
식별자 및 물리적 특성
| CAS No. | 1219803-57-2 |
|---|---|
| 분자식 | C15H10O4 |
| 평균 분자량 | 254.24 g/mol |
| SMILES | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
| InChIKey | ZQSIJRDFPHDXIC-UHFFFAOYSA-N |
| ChEMBL | CHEMBL8145 |
| ChEBI | CHEBI:28197 |
| EC No. | 207-635-4 |
화학 및 물리적 성질
| XLogP | 2.5 |
|---|---|
| 극성 표면적 | 66.8 |
| 수소 결합 공여자 수 | 2 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 19 |
| 형식 전하 | 0 |
| 복잡도 | 382 |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| 지질 | Polyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205] |
| LogP(분배 계수) | 3.42 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 녹는점 | 323 °C |
| Physical Description | Solid |
| Collision Cross Section | 155.8 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID9022310]162.33 Ų [M-H]- [CCS Type: DTMethod: stepped-field]156.2 Ų [M+H]+ |
| 저장 조건 | Store at -20°C |
| 용해도 | DMF: 10 mg/ml,DMSO: 30 mg/ml,Ethanol: 0.1 mg/ml |
| 물리적 상태 | 고체 |
| 색상 | White to off-white |
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 3.7% (3 of 81) of reports.WarningH315 (95.1%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 81 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (95.1%) |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| 신호 어 | Warning |
| 유해·위험 문구 | 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315 |
용도
용도
Daidzein-d4 (4-hydroxyphenyl-2,3,5,6-d4) (CAS# 1219803-57-2) is a useful isotopically labeled research compound.