HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
[5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methylnicotinat
Einecs 239-994-8 · [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyl nicotinate · 3-Pyridinecarboxylic acid [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl ester
![Molekülstruktur von [5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methylnicotinat](/img/chemical/85152.png)
Identifikatoren & physikalische Daten
| CAS No. | 15871-78-0 |
|---|---|
| Summenformel | C14H14N2O4 |
| Durchschnittliche Molmasse | 274,27 g/mol |
| Monoisotopische Masse | 274,09535693 g/mol |
| SMILES | Cc1ncc(COC(=O)c2cccnc2)c(CO)c1O |
| InChIKey | LOZUXFQXMUUIGR-UHFFFAOYSA-N |
| PubChem CID | 85152 |
| EC No. | 239-994-8 |
| DTXSID | DTXSID30166502 |
| Lokaler Name | [5-Hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methylnicotinat |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 92,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 20 |
| Formalladung | 0 |
| Komplexität | 326 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Siedepunkt | 551.1±45.0 °C(Predicted) |
| Dichte | 1.351±0.06 g/cm3(Predicted) |
| pKa (Säurekonstante) | 9.42±0.10(Predicted) |