3-Phenyl-1H-naphtho[2,1-b]pyran-1-on

Beta-Naphthoflavone

HCID 2361CAS 6051-87-2
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Grundinformationen

Standard-SMILES
O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
InChIKey
OUGIDAPQYNCXRA-UHFFFAOYSA-N
Summenformel
C19H12O2
Durchschnittliche Molmasse
272,3 g/mol
Monoisotopische Masse
272,08372962

Überblick

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.

Namen und Bezeichner

Bevorzugter Name
Beta-Naphthoflavone
IUPAC
3-phenylbenzo[f]chromen-1-one
Lokaler Name
3-Phenyl-1H-naphtho[2,1-b]pyran-1-on
Englischer Name
5,6-Benzoflavone
Summenformel
C19H12O2
Molmasse
272.3

Namen und Synonyme

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
Weitere Namen anzeigen
BNFDULCITE3-Phenyl-1H-benzo[f]chromen-1-oneNSC 136015MELAMPYRITEβ-NaphthoflavonB-NAPHTHOFLAVONEβ-Naphthoflavone
NSC-136015DTXCID6010423CHEBI:77013NSC1360153-phenylbenzo(f)chromen-1-onebeta NaphthoflavonebetaNFRefChem:119466

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
4,4
Polarare Oberfläche (TPSA)
26,3 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
1
Schwere Atome
21

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesChemical shift
LogP4.94
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section160.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8030423]

Physikochemische Eigenschaften

Schmelzpunkt
164 · 164-166 °C (lit.)
Siedepunkt
275 · 275-280 °C (1 mmHg)
Dichte
1.1382 · 1.1382 (rough estimate)
Brechungsindex
1.551 · 1.5510 (estimate)
storage temp.
2 · 2-8°C
Löslichkeit
Chloroform (Slightly), Methanol (Slightly, Heated)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

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%)

Sicherheitsdaten

F
3-10
wgk
3
hs_code
29329900
RTECS-Nr.
QL6200000
risk_code
22-34-11
hazard_code
Xn,Xi,C,F

Chemie und Industrie

Pharmakologische Informationen

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.

Anwendungen

Verwendenbeta-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.

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

Ergänzende Hinweise

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

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