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Purin
9H-PURINE · 7H-Purine · 1H-Purine · X 128 · PURINE · NSC 753 · Isopurine · Purine 98%
Identifikatoren & physikalische Daten
| CAS No. | 120-73-0 |
|---|---|
| Summenformel | C5H4N4 |
| Durchschnittliche Molmasse | 120,11 g/mol |
| Monoisotopische Masse | 120,04359613 g/mol |
| SMILES | c1ncc2[nH]cnc2n1 |
| InChIKey | KDCGOANMDULRCW-UHFFFAOYSA-N |
| PubChem CID | 1044 |
| ChEMBL | CHEMBL302239 |
| ChEBI | CHEBI:17258 |
| EC No. | 204-421-2 |
| DTXSID | DTXSID5074470 |
| Lokaler Name | Purin |
Chemische & physikalische Eigenschaften
| XLogP | -0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 105 |
| LogP (Verteilungskoeffizient) | -0.37 |
| Löslichkeit | 500.0 mg/mLDMSO (Slightly), Methanol (Slightly)400 g/L (20 ºC) |
| Schmelzpunkt | 214 °C214-217 °C (lit.) |
| Physical Description | Solid |
| Collision Cross Section | 121.9 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]125.4 Ų [M+H]+ [CCS Type: DTMethod: stepped-field]121.8 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]114.6 Ų [M-H]- |
| Siedepunkt | 214.09°C (rough estimate) |
| Dichte | 1.3106 (rough estimate) |
| Brechungsindex | 1.7380 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 2.3(at 20℃) |
| Aggregatzustand | Crystals |
| Farbe | White |
| Merck | 7942 |
| BRN | 3200 |
| InChI | 1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) |
| InChIKey | KDCGOANMDULRCW-UHFFFAOYSA-N |
| SMILES | c1ncc2nc[nH]c2n1 |
| CAS Datenbank | 120-73-0(CAS DataBase Reference) |
| NIST chemische Informationen | 9H-Purine(120-73-0) |
| EPA chemische Informationen | Purine (120-73-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | Not Classified |
|---|---|
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29335995 |
| RTECS-Nr. | UO7450000 |
| Toxizität | LD50 intraperitoneal in rat: 800mg/kg |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Organic synthesis, metabolism, and biochemi- cal research. (2) One of a number of basic compounds found in living matter and having a purine-type molecular structure.