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Dimethyl-[1,1'-biphenyl]-4,4'-dicarboxylat
Dimethyl [1,1'-biphenyl]-4,4'-dicarboxylate · B.D.D. · v025-46 · DPDCA-ME · RARECHEM AL BF 1412 · TIMTEC-BB SBB005981 · Biphenyl 4,4-dimethy · DIMETHYL 4,4'-DIBENZOATE
![Molekülstruktur von Dimethyl-[1,1'-biphenyl]-4,4'-dicarboxylat](/img/chemical/13099.png)
Identifikatoren & physikalische Daten
| CAS No. | 792-74-5 |
|---|---|
| Summenformel | C16H14O4 |
| Durchschnittliche Molmasse | 270,28 g/mol |
| Monoisotopische Masse | 270,08920893 g/mol |
| SMILES | COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1 |
| InChIKey | BKRIRZXWWALTPU-UHFFFAOYSA-N |
| PubChem CID | 13099 |
| ChEMBL | CHEMBL4297409 |
| EC No. | 212-341-4 |
| DTXSID | DTXSID2061143 |
| Lokaler Name | Dimethyl-[1,1'-biphenyl]-4,4'-dicarboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 302 |
| Stoffklassen | Other Classes -> Other Aromatic Compounds |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Chemical diffusion |
| Physical Description | Fine faintly red crystals[MSDSonline] |
| Schmelzpunkt | 213-215 °C (lit.) |
| Siedepunkt | 373.4°C (rough estimate) |
| Dichte | 1.2117 (rough estimate) |
| Brechungsindex | 1.5447 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Benzene (Slightly, Heated, Sonicated), Chloroform (Slightly, Heated, Sonicated)Insoluble in water. |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| BRN | 2055852 |
| InChI | 1S/C16H14O4/c1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h3-10H,1-2H3 |
| InChIKey | BKRIRZXWWALTPU-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccc(cc1)-c2ccc(cc2)C(=O)OC |
| CAS Datenbank | 792-74-5(CAS DataBase Reference) |
| NIST chemische Informationen | [1,1'-Biphenyl]-4,4'-dicarboxylic acid, dimethyl ester(792-74-5) |
| EPA chemische Informationen | [1,1'-Biphenyl]-4,4'-dicarboxylic acid, dimethyl ester (792-74-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Gefahrenübersicht | May cause irritation[MSDSonline] See Biphenyl. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Non-Human Toxicity Excerpts | Dimethyl biphenyldicarboxylate provides protective action against CCl4 induced liver lesions in mice and decreases liver glutamate pyruvate transaminase levels. |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29173990 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 792-74-5(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
Dimethyl biphenyl-4,4'-dicarboxylate is used as a hepatoprotectant in the treatment of chronic hepatitis. At 250 μg/ml, it has been shown to stimulate JAK/STAT signaling and to induce the expression of interferon-α stimulated genes in a HepG2 cell line. It has been used to study hepatic fibrosis and chronic hepatocellular damage. It appears to normalize alanine aminotransferase (ALT) in cases where levels of ALT are elevated. It may be employed as starting reagent for the synthesis of dimethyl 2-fluoro-and 2,2-difluorobiphenyl-4,4-dicarboxylates.