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3',4',5',6'-Tetrahydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-on
GALLIEN · GALLEIN · Callein · CI 45445 · Nsc 8668 · Nsc 56445 · Nsc 622478 · Gallein>CI NO 45445
![Molekülstruktur von 3',4',5',6'-Tetrahydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-on](/img/chemical/73685.png)
Identifikatoren & physikalische Daten
| CAS No. | 2103-64-2 |
|---|---|
| Summenformel | C20H12O7 |
| Durchschnittliche Molmasse | 364,3 g/mol |
| Monoisotopische Masse | 364,05830272 g/mol |
| SMILES | O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O |
| InChIKey | PHLYOKFVXIVOJC-UHFFFAOYSA-N |
| PubChem CID | 73685 |
| ChEMBL | CHEMBL4469620 |
| ChEBI | CHEBI:88294 |
| EC No. | 218-272-6 |
| DTXSID | DTXSID5062180 |
| Lokaler Name | 3',4',5',6'-Tetrahydroxyspiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 116 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 27 |
| Formalladung | 0 |
| Komplexität | 579 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | >300°C |
| Siedepunkt | 389.44°C (rough estimate) |
| Dichte | 1.2392 (rough estimate) |
| Brechungsindex | 1.6120 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Solubility Almost insoluble in water, benzene, chloroformsoluble in ethanol, acetone |
| pKa (Säurekonstante) | 5.99(at 25℃) |
| Aggregatzustand | powder |
| Farbe | Brownish-red |
| Merck | 14,4344 |
| Stabilität | Hygroscopic |
| Hauptanwendungen | Organic light emitting devices (OLED), treatment of cancer cells, diagnosis and treatment of amyloidosis, cancer chemo preventive activity, inhibition of influenza virus, semiconductors, photoresists, lithographic printing plates, method for ozone determination, treatment of wastewater, determination of silver, nail polish, monitoring sterilization, determination of proteins, induce apoptosis in cancer cells, treatement of cancer cells, antiHIV agent, cancer chemopreventive activity, drug design |
| InChI | 1S/C20H12O7/c21-13-7-5-11-17(15(13)23)26-18-12(6-8-14(22)16(18)24)20(11)10-4-2-1-3-9(10)19(25)27-20/h1-8,21-24H |
| InChIKey | PHLYOKFVXIVOJC-UHFFFAOYSA-N |
| SMILES | O1C3(c4c(c(c(cc4)O)O)Oc5c3ccc(c5O)O)c2c(cccc2)C1=O |
| CAS Datenbank | 2103-64-2 |
| EPA chemische Informationen | Gallein (2103-64-2) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 1 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2918.99.4700 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Gallein inhibits neutrophil chemotaxis and inflammation, via the disruption of G protein βγ subunit signaling.
Herstellung & Synthese
synthetische
3,4,5-Trihydroxybenzoic acid or Benzene-1,2,3-trioland Phthalic anhydridein 190 ~ 200 ℃ reaction (namely GALLEIN), and then into sodium salt namely Alizarine Violet.