β-ナフトフラボン

Beta-Naphthoflavone

HCID 2361CAS 6051-87-2

基本情報

標準SMILES: O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
分子式: C19H12O2
平均分子量: 272.3 g/mol
単同位体質量: 272.08372962

概要

Beta-naphthoflavone is an extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone. It has a role as an aryl hydrocarbon receptor agonist. It is an organic heterotricyclic compound, a naphtho-gamma-pyrone and an extended flavonoid.

名称と識別子

優先名称: Beta-Naphthoflavone
IUPAC: 3-phenylbenzo[f]chromen-1-one
現地名: β-ナフトフラボン
英語名: 5,6-Benzoflavone
分子式: C19H12O2
分子量: 272.3

名称と別名

beta-naphthoflavone6051-87-25,6-BENZOFLAVONEbeta-NF3-Phenyl-1H-naphtho(2,1-b)pyran-1-one3-phenylbenzo[f]chromen-1-one3-Phenyl-1H-naphtho[2,1-b]pyran-1-oneDTXSID80304235,6 Benzoflavone1H-Naphtho(2,1-b)pyran-1-one, 3-phenyl-1H-Naphtho[2,1-b]pyran-1-one, 3-phenyl-1BT0256Y8O

名称をさらに表示

β-ナフトフラボン5,6-ベンゾフラボン3-フェニル-1H-ナフト[2,1-b]ピラン-1-オン5,6‐ベンゾフラボン^Β-ナフトフラボン, 98+%ナフトフラボン, Β-3-フェニル-1H-ベンゾ[f]クロメン-1-オンBNFDULCITE3-Phenyl-1H-benzo[f]chromen-1-oneNSC 136015MELAMPYRITEβ-NaphthoflavonB-NAPHTHOFLAVONEβ-Naphthoflavone

NSC-136015DTXCID6010423CHEBI:77013NSC1360153-phenylbenzo(f)chromen-1-onebeta NaphthoflavonebetaNFRefChem:119466

データベース識別子

CAS: 6051-87-2
PubChem CID: 2361
DTXSID: DTXSID8030423
ChEMBL: CHEMBL26260
ChEBI: CHEBI:77013
UNII: 1BT0256Y8O
EC Number: 227-958-4
Nikkaji: J1.840F

物性

構造計算による物性

XLogP: 4.4
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 21
形式電荷: 0
複雑度: 433

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesChemical shift

LogP4.94

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section160.8 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8030423]

物理化学的性質

融点: 164 · 164-166 °C (lit.)
沸点: 275 · 275-280 °C (1 mmHg)
比重(密度): 1.1382 · 1.1382 (rough estimate)
屈折率: 1.551 · 1.5510 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量、加温）
外見: 結晶性粉末
色: 黄色から黄褐色
BRN: 18991 · 18991
InChI: 1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H
InChIKey: OUGIDAPQYNCXRA-UHFFFAOYSA-N
SMILES: O=C1C=C(Oc2ccc3ccccc3c12)c4ccccc4
LogP: 5.003 · 5.003 (est)
CAS データベース: 6051 · 6051-87-2(CAS DataBase Reference)

化学的性質

化学的特性SLIGHTLY BEIGE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information1H-Naphtho2,1-bpyran-1-one, 3-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

F: 3-10
wgk: 3
rtecs: QL6200000
hs_code: 29329900
risk_code: 22-34-11
hazard_code: Xn,Xi,C,F
hazard_note: Irritant
safety_code: 24/25-45-36/37/39-26-16
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

応用分野

使用beta-Naphthoflavone is a Cytochrome P450 enzyme system inducer. It can also be used in biological study of novel dual-color luciferase reporter assay for simultaneous detection of estrogen and aryl hydrocarbon receptor activation.

一般的な説明β-Naphthoflavone is a polyaromatic hydrocarbon.

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補足説明

定義ChEBI: An extended flavonoid resulting from the formal fusion of a benzene ring with the f side of flavone.