6-히드록시플라바논

6-Hydroxyflavanone

HCID 2734580

기본 정보

CAS: 4250-77-5
표준 SMILES: O=C1CC(c2ccccc2)Oc2ccc(O)cc21
InChIKey: XYHWPQUEOOBIOW-UHFFFAOYSA-N
분자식: C15H12O3
평균 분자량: 240.25 g/mol
단동위원소 질량: 240.07864424

개요

6-hydroxyflavanone is a monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 6. It has a role as a fungal xenobiotic metabolite.

이름 및 식별자

우선 이름: 6-Hydroxyflavanone
IUPAC: 6-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
현지명: 6-히드록시플라바논
영어명: 6-HYDROXYFLAVANONE
분자식: C15H12O3
분자량: 240.25

이름 및 동의어

6-Hydroxyflavanone4250-77-56-hydroxy-2-phenylchroman-4-one6-hydroxy-2-phenyl-2,3-dihydro-4H-chromen-4-oneFlavanone, 6-hydroxy-4H-1-Benzopyran-4-one, 2,3-dihydro-6-hydroxy-2-phenyl-1F174812MPDTXSID1022429CHEBI:34471RefChem:543429(+-)-6-HydroxyflavanoneDTXCID202429

이름 더 보기

6-히드록시플라바논6'-HYDROXYFLAVANONE6-OH FlavanoneHYDROXYFLAVANONE, 6-6-Hydroxyflavanone>6-Hydroxyflavanone 99%6-Hydroxyflavanone,98+%HYDROXYFLAVANONE, 6-(RG)6-Hydroxyflavanone, ≥ 98.0%

624-472-8(+/-)-6-Hydroxyflavanone6-hydroxy-2-phenyl-2,3-dihydrochromen-4-oneMFCD00017485UNII-1F174812MP6-hydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one6-hydroxy-2-phenyl-chroman-4-oneCHEMBL195033

데이터베이스 식별자

CAS: 4250-77-5
PubChem CID: 2734580
DTXSID: DTXSID1022429
ChEMBL: CHEMBL195033
ChEBI: CHEBI:34471
UNII: 1F174812MP
EC Number: 624-472-8
Nikkaji: J285.121K

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 18
형식 전하: 0
복잡도: 309

물리화학적 성질

녹는점: 220 · 220-222 °C (dec.) (lit.)
끓는 점: 464.3 · 464.3±45.0 °C(Predicted)
밀도: 1.288 · 1.288±0.06 g/cm3(Predicted)
산도 계수 (pKa): 9.53 · 9.53±0.40(Predicted)
물리적 상태: powder to crystal
색상: White to Orange to Green
BRN: 87354 · 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: 2.955 · 2.955 (est)

화학적 성질

Slightly yellow-cream powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29329900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도6-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 설명6-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.