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5,6,7,8-Tetrahydro-1-naphthalenecarboxylic acid
5,6,7,8-TETRAHYDRO-1-NAPHTHOIC ACID · NSC44874 · tetralin-5-carboxylic acid · Palonosetron interMediater D · 5,6,7,8-Tetrahydro-1-naphthoic ac · 5.6.7.8-TETRAHYDRO-1-NAPHTOIC ACID · 5,6,7,8-tetrahedro-1-naphthoic acid · 8-Tetrahydronaphthalene-1-carboxylic acid
Identifikatoren & physikalische Daten
| CAS No. | 4242-18-6 |
|---|---|
| Summenformel | C11H12O2 |
| Durchschnittliche Molmasse | 176,21 g/mol |
| Monoisotopische Masse | 176,08372962 g/mol |
| SMILES | O=C(O)c1cccc2c1CCCC2 |
| InChIKey | GCFQXKYHWFWGSB-UHFFFAOYSA-N |
| PubChem CID | 239604 |
| DTXSID | DTXSID90286336 |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 200 |
| Schmelzpunkt | 150.0 to 154.0 °C |
| Siedepunkt | 336.8±31.0 °C(Predicted) |
| Dichte | 1.184±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.26±0.20(Predicted) |
| Farbe | White |
| InChI | InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2,(H,12,13) |
| InChIKey | GCFQXKYHWFWGSB-UHFFFAOYSA-N |
| SMILES | C1(C(O)=O)=C2C(CCCC2)=CC=C1 |
| CAS Datenbank | 4242-18-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
|---|---|
| Zollcode | 2916399090 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5,6,7,8-Tetrahydronaphthalene-1-carboxylic acid is an intermediate used for the preparation of the therapeutically useful antiemetic agent Palonosetron (P165805).