6-ヒドロキシフラボン

6-Hydroxyflavone

HCID 72279CAS 6665-83-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=c1cc(-c2ccccc2)oc2ccc(O)cc12
InChIKey: GPZYYYGYCRFPBU-UHFFFAOYSA-N
分子式: C15H10O3
平均分子量: 238.24 g/mol
単同位体質量: 238.06299418

名称と識別子

優先名称: 6-Hydroxyflavone
IUPAC: 6-hydroxy-2-phenylchromen-4-one
現地名: 6-ヒドロキシフラボン
英語名: 6-Hydroxyflavone
分子式: C15H10O3
分子量: 238.24

名称と別名

6-Hydroxyflavone6665-83-46-hydroxy-2-phenylchromen-4-one6-Hydroxy-2-phenyl-4-benzopyroneNSC-26744148S6Z78H6DTXSID8022327RefChem:543430DTXCID202327229-704-86-Hydroxy-2-phenyl-4H-chromen-4-one6-Monohydroxyflavone

名称をさらに表示

6-ヒドロキシフラボン6-ヒドロキシ-2-フェニル-4-クロメノン6-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-6-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, 6-6-ヒドロキシ-2-フェニル-4H-クロメン-4-オン6-HF6-hydroxyoneHYDROXYFLAVONE, 6-TIMTEC-BB SBB0007666-Hydroxyflavone>6-Hydroxyflavone 98%6-Hydroxyflavone,98%6-Hydroxyflavone,97%

6-Hydroxy-2-phenyl-chromen-4-oneMLS0007380654H-1-Benzopyran-4-one, 6-hydroxy-2-phenyl-MFCD00017329CHEMBL138649NSC26744EINECS 229-704-8NSC 26744

データベース識別子

CAS: 6665-83-4
PubChem CID: 72279
DTXSID: DTXSID8022327
ChEMBL: CHEMBL138649
ChEBI: CHEBI:34472
UNII: 148S6Z78H6
EC Number: 229-704-8
Nikkaji: J298.052E

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

物理化学的性質

融点: 234 · 234-236 °C (lit.)
沸点: 320.83 °C · 320.83°C (rough estimate)
比重(密度): 1.2653 · 1.2653 (rough estimate)
屈折率: 1.574 · 1.5740 (estimate)
酸解離定数(Pka): 8.98 · 8.98±0.40(Predicted)
外見: powder to crystal
色: Light yellow to Yellow to Green
BRN: 15827 · 15827
InChI: 1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H
InChIKey: GPZYYYGYCRFPBU-UHFFFAOYSA-N
SMILES: Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3
LogP: 4.445 · 4.445 (est)
CAS データベース: 6665 · 6665-83-4(CAS DataBase Reference)

化学的性質

化学的特性light yellow 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 43 reports by companies from 3 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: 2932.99.7000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/Metabolites6-Hydroxyflavone has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-oxo-2-phenylchromen-6-yl)oxyoxane-2-carboxylic acid.