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Pyridin-3,5-dicarbonsure
PYRIDINE-3,5-DICARBOXYLIC ACID · 3,5-Pyridinedicarboxylate · DINICOTINIC ACID · NSC 6497 · AKOS 220-60 · inicotinicaci · 3, 5-pyridinic acid · Nicardipine USP RC D
Identifikatoren & physikalische Daten
| CAS No. | 499-81-0 |
|---|---|
| Summenformel | C7H5NO4 |
| Durchschnittliche Molmasse | 167,12 g/mol |
| Monoisotopische Masse | 167,02185764 g/mol |
| SMILES | O=C(O)c1cncc(C(=O)O)c1 |
| InChIKey | MPFLRYZEEAQMLQ-UHFFFAOYSA-N |
| PubChem CID | 10366 |
| ChEMBL | CHEMBL446761 |
| ChEBI | CHEBI:46875 |
| EC No. | 207-893-8 |
| DTXSID | DTXSID10198149 |
| Lokaler Name | Pyridin-3,5-dicarbonsure |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 87,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 184 |
| Schmelzpunkt | >300 °C (lit.) |
| Siedepunkt | 295.67°C (rough estimate) |
| Dichte | 1.5216 (rough estimate) |
| Brechungsindex | 1.6280 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 1.0g/linsoluble |
| pKa (Säurekonstante) | 2.8(at 25℃) |
| Aggregatzustand | Powder |
| Farbe | White to almost white |
| BRN | 131640 |
| InChI | InChI=1S/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12) |
| InChIKey | MPFLRYZEEAQMLQ-UHFFFAOYSA-N |
| SMILES | C1=NC=C(C(O)=O)C=C1C(O)=O |
| CAS Datenbank | 499-81-0(CAS DataBase Reference) |
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)Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Pyridine-3,5-dicarboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2811 |
| Zollcode | 29333999 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25-36/37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,5-Pyridinedicarboxylic Acid is a competitive inhibitor of butyrobetaine hydroxylase. It is also used as organic synthesis and pharmaceutical intermediates.