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2,6-Dichloronicotinic acid
2,6-DICHLOROPYRIDINE-3-CARBOXYLIC ACID · 2,6-DICHLORO-3-PYRIDINECARBOXYLIC ACID · 2,6-dichloro-3-carboxypyridine · 132453 · TIMTEC-BB SBB003625 · 2,6-Dichloronicotinic · 2,6-dichloroniac acid · Sosimerasib Impurity 1
Identifikatoren & physikalische Daten
| CAS No. | 38496-18-3 |
|---|---|
| Summenformel | C6H3Cl2NO2 |
| Durchschnittliche Molmasse | 192 g/mol |
| Monoisotopische Masse | 190,9540837 g/mol |
| SMILES | O=C(O)c1ccc(Cl)nc1Cl |
| InChIKey | AJPKQSSFYHPYMH-UHFFFAOYSA-N |
| PubChem CID | 854047 |
| ChEMBL | CHEMBL5091458 |
| ChEBI | CHEBI:194742 |
| EC No. | 609-561-1 |
| DTXSID | DTXSID50357536 |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 50,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 165 |
| Schmelzpunkt | 140-143 °C(lit.) |
| Siedepunkt | 351.2±37.0 °C(Predicted) |
| Dichte | 1.612±0.06 g/cm3(Predicted) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO, Methanol |
| pKa (Säurekonstante) | 1.77±0.28(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | Off-white or pale yellow |
| BRN | 136114 |
| InChI | InChI=1S/C6H3Cl2NO2/c7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,(H,10,11) |
| InChIKey | AJPKQSSFYHPYMH-UHFFFAOYSA-N |
| SMILES | C1(Cl)=NC(Cl)=CC=C1C(O)=O |
| CAS Datenbank | 38496-18-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (84%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 15-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27473 |
| Hazard Classes and Categories | Acute Tox. 4 (84%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29333990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,6-Dichloronicotinic acid is used for preparation of pyridine derivatives as inhibitors of human 11β hydroxysteroid dehydrogenase type 1 enzyme.