CAS 6665-86-7 7-Hydroxyflavone (HCID 5281894)

名称と識別子

優先名称: 7-Hydroxyflavone
IUPAC: 7-hydroxy-2-phenylchromen-4-one
現地名: 7-ヒドロキシフラボン
英語名: 7-Hydroxyflavone
分子式: C15H10O3
分子量: 238.24

名称と別名

7-Hydroxyflavone6665-86-77-Hydroxy-2-phenyl-4H-chromen-4-one7-hydroxy-2-phenylchromen-4-one4H-1-Benzopyran-4-one, 7-hydroxy-2-phenyl-7-Hydroxy-2-phenyl-4-benzopyrone7-Hydroxy-2-phenyl-chromen-4-oneNSC-942587-hydroxy flavoneCHEBI:2268ZE72458E4LDTXSID3022328

名称をさらに表示

7-ヒドロキシフラボン7-ヒドロキシ-2-フェニル-4H-1-ベンゾピラン-4-オン2-(フェニル)-7-ヒドロキシ-4H-1-ベンゾピラン-4-オン2-フェニル-7-ヒドロキシ-4H-1-ベンゾピラン-4-オンヒドロキシフラボン, 7-7-ヒドロキシフラボン, 98%7-ヒドロキシ-2-フェニル-4H-クロメン-4-オンNSC 942587-hydroxyone4]cycloocta[113-tetramethoxy-67-dimethylbenzo[3HYDROXYFLAVONE, 7-7-Hydroxyflavone>TIMTEC-BB SBB0059217-Hydroxyflavone,98%

RefChem:546585DTXCID602328229-705-32-Phenyl-chromen-4-oneFlavone, 7-hydroxy-MFCD000068354H-1-Benzopyran-4-one, 7-hydroxy-7-Hydroxy-2-phenyl-4H-1-benzopyran-4-one

データベース識別子

CAS: 6665-86-7
PubChem CID: 5281894
DTXSID: DTXSID3022328
ChEMBL: CHEMBL276915
ChEBI: CHEBI:2268
UNII: ZE72458E4L
EC Number: 229-705-3
Nikkaji: J3.305.341J、J46.306J

物性

構造計算による物性

XLogP: 3.6
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 18
形式電荷: 0
複雑度: 355

実験および物理化学的性質

Collision Cross Section · 2 件

170.42 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；148.23 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；144.98 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

148.9 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 245 · 245-247 °C (lit.)
沸点: 320.83 °C · 320.83°C (rough estimate)
比重(密度): 1.34 · 1.340±0.06 g/cm3 (20 ºC 760 Torr)
屈折率: 1.574 · 1.5740 (estimate)
水溶解度: Insoluble in water
溶解性: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
外見: powder to crystal
酸解離定数(Pka): 7.02 · 7.02±0.40(Predicted)
色: White to Light yellow
BRN: 194089 · 194089
InChI: 1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
InChIKey: MQGPSCMMNJKMHQ-UHFFFAOYSA-N
SMILES: Oc1ccc2C(=O)C=C(Oc2c1)c3ccccc3
LogP: 3.62 · 3.620
CAS データベース: 6665 · 6665-86-7(CAS DataBase Reference)

化学的性質

化学的特性off-white crystals

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

安全データ

wgk: 3
hs_code: 29329990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/Metabolites7-Hydroxyflavone has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid.