Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
Purpurin anthraquinone
Verantin · 1,2,4-TRIHYDROXYANTHRAQUINONE · PURPURIN · CI 58205 · c.i.1037 · Purpurine · C.I. 1037 · c.i.75410
식별자 및 물리적 특성
| CAS No. | 12640-73-2 |
|---|---|
| 분자식 | C14H8O5 |
| 평균 분자량 | 256.21 g/mol |
| 단동위원소 질량 | 256.03717336 g/mol |
| SMILES | O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 |
| InChIKey | BBNQQADTFFCFGB-UHFFFAOYSA-N |
| PubChem CID | 6683 |
| ChEMBL | CHEMBL294264 |
| ChEBI | CHEBI:8645 |
| EC No. | 201-359-8 |
| DTXSID | DTXSID4021214 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 94.8 |
| 수소 결합 공여자 수 | 3 |
| 수소 결합 수용자 수 | 5 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 19 |
| 형식 전하 | 0 |
| 복잡도 | 407 |
| 물질 분류 | Dyes -> Anthraquinone Dyes |
| SpringerMaterials Properties | Crystal structure |
| LogP(분배 계수) | 1.84 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Physical Description | Orange or red solid[Merck Index] Dark brown powder[Aldrich MSDS] |
| Collision Cross Section | 149.0 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4021214]144.35 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| 녹는점 | 253-256 °C(lit.) |
| 끓는 점 | 359.45°C (rough estimate) |
| 밀도 | 1.659 |
| 굴절률 | 1.4825 (estimate) |
| 인화점 | 113 °C |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 용해도 | DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열) |
| pKa(산도 계수) | 7.05±0.20(Predicted) |
| 물리적 상태 | 가루 |
| 색상 | 갈색-빨간색에서 갈색까지 |
| 용해도 | 6.405mg/L(25℃) |
| Merck | 14,7945 |
| BRN | 1887127 |
| 주요 응용 | 진단 검사 제조혈액학조직학 |
| InChI | 1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H |
| InChIKey | BBNQQADTFFCFGB-UHFFFAOYSA-N |
| SMILES | Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O |
| LogP(분배 계수) | 4.600 (est) |
| EPA | Purpurin (81-54-9) |
화학적 성질
brown-red to brown powder
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 68 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 유해성 요약 | A mild eye irritantIntraperitoneal LD50 (mouse) > 500 mg/kg[RTECS] An irritantTargets the liver, kidney, CNS, cardiovascular system, and blood[Aldrich MSDS] See 1,4-Dihydroxy-9,10-anthracenedione. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| RTECS 번호 | CB8200000 |
| 관세 코드 | 29146990 |
| 위험 문구(R) | 36/37/38-34-11 |
| 위험 표시 | Xi,C,F |
| 안전 문구(S) | 26-36-45-36/37/39-16 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
Purpurin is an anthraquinone derivative and is well known as a colour pigment derived from madder plants. Purpurin was extensively utilized in herbal remedies, in food colouring and dyes for cotton pr inting. Due to the high antioxidant activity exhibited by anthraquinone compounds, purpurin was determined through studies to possess potential radical scavenging effects. Purprin has also been shown to have inhibitory effects towards serine protease.