HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4,9-Dimethoxy-7-methyl-5H-furo-(3,2-g)(1)benzo-pyran-5-on
VISNAGIN · eskel · norkel · KHELIN · keloid · ammivin · KHELLIN · chellin
Identifikatoren & physikalische Daten
| CAS No. | 82-02-0 |
|---|---|
| Summenformel | C14H12O5 |
| Durchschnittliche Molmasse | 260,24 g/mol |
| Monoisotopische Masse | 260,06847348 g/mol |
| SMILES | COc1c2occc2c(OC)c2c(=O)cc(C)oc12 |
| InChIKey | HSMPDPBYAYSOBC-UHFFFAOYSA-N |
| PubChem CID | 3828 |
| ChEMBL | CHEMBL44746 |
| ChEBI | CHEBI:6133 |
| EC No. | 201-392-8 |
| DTXSID | DTXSID9045267 |
| Lokaler Name | 4,9-Dimethoxy-7-methyl-5H-furo-(3,2-g)(1)benzo-pyran-5-on |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 405 |
| Lipide | Polyketides [PK] -> Aromatic polyketides [PK13] -> Benzopyranoids [PK1311] |
| Collision Cross Section | 151.6 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID9045267] |
| Schmelzpunkt | 150154°C |
| Siedepunkt | 180200°C0.05mm Hg |
| Dichte | 1.1954 (rough estimate) |
| Brechungsindex | 1.4560 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)247.2g/L(25 ºC) |
| Aggregatzustand | crystalline |
| Farbe | light yellow |
| Merck | 14,5309 |
| BRN | 263185 |
| Hauptanwendungen | food and beverages |
| InChI | 1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 |
| InChIKey | HSMPDPBYAYSOBC-UHFFFAOYSA-N |
| SMILES | COc1c2OC(C)=CC(=O)c2c(OC)c3ccoc13 |
| LogP (Verteilungskoeffizient) | 1.770 (est) |
| EPA chemische Informationen | Khellin (82-02-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P264, P270, P280, P301+P316, P302+P352, P321, P330, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 2932.99.7000 |
| RTECS-Nr. | LV1050000 |
| R-Sätze (R) | 25-38-36/37/38-23/24/25 |
| Toxizität | LD50 in mice, rats (mg/kg): 30.6, 34.4 i.v.50.8, 68.8 orally (Busch) |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 36/37/39-45-26 |
| Gefahrenklasse | 6.1(b)Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
Anwendungen & Verwendung
Verwenden
Khellin has been used as a reference standard for supercritical fluid extraction of khellin from Ammi visnaga L. fruits to understand the various medicinal effects of γ-Pyrones by reversed phase HPLC method.