6-히드록시플라바논
6-히드록시플라바논 · 6'-HYDROXYFLAVANONE · 6-OH Flavanone · 6-HYDROXYFLAVANONE · HYDROXYFLAVANONE, 6- · 6-Hydroxyflavanone>6-Hydroxyflavanone 99% · 6-Hydroxyflavanone,98+% · HYDROXYFLAVANONE, 6-(RG)
식별자 및 물리적 특성
| CAS No. | 4250-77-5 |
|---|---|
| 분자식 | C15H12O3 |
| 평균 분자량 | 240.25 g/mol |
| 단동위원소 질량 | 240.07864424 g/mol |
| SMILES | O=C1CC(c2ccccc2)Oc2ccc(O)cc21 |
| InChIKey | XYHWPQUEOOBIOW-UHFFFAOYSA-N |
| PubChem CID | 2734580 |
| ChEMBL | CHEMBL195033 |
| ChEBI | CHEBI:34471 |
| EC No. | 624-472-8 |
| DTXSID | DTXSID1022429 |
| 현지명 | 6-히드록시플라바논 |
화학 및 물리적 성질
| XLogP | 2.7 |
|---|---|
| 극성 표면적 | 46.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 18 |
| 형식 전하 | 0 |
| 복잡도 | 309 |
| 녹는점 | 220-222 °C (dec.) (lit.) |
| 끓는 점 | 464.3±45.0 °C(Predicted) |
| 밀도 | 1.288±0.06 g/cm3(Predicted) |
| pKa(산도 계수) | 9.53±0.40(Predicted) |
| 물리적 상태 | powder to crystal |
| 색상 | White to Orange to Green |
| BRN | 87354 |
| InChI | 1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2 |
| InChIKey | XYHWPQUEOOBIOW-UHFFFAOYSA-N |
| SMILES | Oc1ccc2OC(CC(=O)c2c1)c3ccccc3 |
| LogP(분배 계수) | 2.955 (est) |
화학적 성질
Slightly yellow-cream 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 수질 위해 등급(WGK) | 3 |
| 관세 코드 | 29329900 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36 |
| 위험 등급 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 저장 분류 | 11 - Combustible Solids |
용도
용도
6-Hydroxyflavanone (6-HF) has been used for the enantiomeric separation of flavonoids using polysaccharide-based chiral stationary phases by nano-liquid chromatography (nano-LC). Racemic 6-HF may be used in the synthesis of 6-propionoxy-flavanone (6-PF). 6-HF may be employed as synthetic flavone to investigate the mechanism of tumor necrosis factor-related apoptosis-inducing ligand (TRAIL) induced cytotoxic and apoptotic effects in HeLa cancer cells.
일반 설명
6-Hydroxyflavanone is a flavonoid. Its biotransformation by Aspergillus niger strains have been described. Crystal structure of S and R enanti-omers of 6-hydroxyflavanone has been reported to have four crystallographic sites of the unit cell in an approximate 3:1/1:3 ratio. It was identified as a metabolite of flavnone on incubation with rat liver microsomes by positive ion electrospray LC/MS analysis.