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3-Phenyl-1H-naphtho[2,1-b]pyran-1-on
BNF · DULCITE · 3-Phenyl-1H-benzo[f]chromen-1-one · BETA-NF · NSC 136015 · MELAMPYRITE · β-Naphthoflavon · 5,6-BENZOFLAVONE
![Molekülstruktur von 3-Phenyl-1H-naphtho[2,1-b]pyran-1-on](/img/chemical/2361.png)
Identifikatoren & physikalische Daten
| CAS No. | 6051-87-2 |
|---|---|
| Summenformel | C19H12O2 |
| Durchschnittliche Molmasse | 272,3 g/mol |
| Monoisotopische Masse | 272,08372962 g/mol |
| SMILES | O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12 |
| InChIKey | OUGIDAPQYNCXRA-UHFFFAOYSA-N |
| PubChem CID | 2361 |
| ChEMBL | CHEMBL26260 |
| ChEBI | CHEBI:77013 |
| EC No. | 227-958-4 |
| DTXSID | DTXSID8030423 |
| Lokaler Name | 3-Phenyl-1H-naphtho[2,1-b]pyran-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 4,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 433 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 4.94 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 160.8 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID8030423] |
| Schmelzpunkt | 164-166 °C (lit.) |
| Siedepunkt | 275-280 °C (1 mmHg) |
| Dichte | 1.1382 (rough estimate) |
| Brechungsindex | 1.5510 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly, Heated) |
| Aggregatzustand | Crystalline Powder |
| Farbe | yellow to tan |
| BRN | 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 (Verteilungskoeffizient) | 5.003 (est) |
| CAS Datenbank | 6051-87-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (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. |
|---|---|
| Regulatorische Informationen | 1H-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 Categories | Acute Tox. 4 (100%) |
| F | 3-10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29329900 |
| RTECS-Nr. | QL6200000 |
| R-Sätze (R) | 22-34-11 |
| Gefahrensymbole | Xn,Xi,C,F |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25-45-36/37/39-26-16 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
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.