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2-Chloropyrimidine-4-carboxylic acid
AKOS BBS-00002507 · CHEMBRDG-BB 4010944 · 4-Carboxy-2-chloropyrimidine · 2-Chloropyrimidine-4-CarboxylicAci · 2-Chloro-pyrimidin-4-carboxylic acid · 2-Chloropyrimidine-4-carboxylic acid · 4-Pyrimidinecarboxylic acid, 2-chloro- · 4-Carboxy-2-chloropyrimidine, 4-Carboxy-2-chloro-1,3-diazine
Identifikatoren & physikalische Daten
| CAS No. | 149849-92-3 |
|---|---|
| Summenformel | C5H3ClN2O2 |
| Durchschnittliche Molmasse | 158,54 g/mol |
| Monoisotopische Masse | 157,988305 g/mol |
| SMILES | O=C(O)c1ccnc(Cl)n1 |
| InChIKey | YMDSUQSBJRDYLI-UHFFFAOYSA-N |
| PubChem CID | 22135751 |
| EC No. | 689-824-5 |
| DTXSID | DTXSID00622741 |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 142 |
| Siedepunkt | 411.4±18.0 °C(Predicted) |
| Dichte | 1.579 |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 2.44±0.10(Predicted) |
| Farbe | Yellow |
| InChI | InChI=1S/C5H3ClN2O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10) |
| InChIKey | YMDSUQSBJRDYLI-UHFFFAOYSA-N |
| SMILES | C1(Cl)=NC=CC(C(O)=O)=N1 |
| CAS Datenbank | 149849-92-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.WarningH302 (50%): 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (50%) |
| Zollcode | 29335990 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 22-26-36/37/39 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
2-Chloropyrimidine-4-carboxylic acid is a pharmaceutical intermediate compound used in the preparation of oxazolopyrimidine ketoamides with high active antagonism against TRPA1. This class of drugs can be used in the treatment of pain, itching, inflammation, asthma, cough and other related conditions.