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4-Amino-2-methylpyrimidin-5-carbonitril
NSC 459 · Pynitrile · BUTTPARK 27\08-63 · 4-AMINO-5-CYANO-2-METHYLPYRIMIDINE · 5-Cyano-4-aMino-2-MethylpyriMidine · 2-methyl-4-amino-5-cyanopyrimidine · 2-methyl-4-aminopyrimidine-5-nitrile · 2-Methyl-4-aminopyrimidine-5-carbonitrile
Identifikatoren & physikalische Daten
| CAS No. | 698-29-3 |
|---|---|
| Summenformel | C6H6N4 |
| Durchschnittliche Molmasse | 134,14 g/mol |
| Monoisotopische Masse | 134,05924621 g/mol |
| SMILES | Cc1ncc(C#N)c(N)n1 |
| InChIKey | YBPNIILOUYAGIF-UHFFFAOYSA-N |
| PubChem CID | 69682 |
| EC No. | 211-814-2 |
| DTXSID | DTXSID90220093 |
| Lokaler Name | 4-Amino-2-methylpyrimidin-5-carbonitril |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 75,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 158 |
| Schmelzpunkt | 249 °C |
| Siedepunkt | 315.6±27.0 °C(Predicted) |
| Dichte | 1.27±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,2-8°C |
| Löslichkeit | DMSO, Ethanol, MethanolSlightly soluble in water (6.4 g/L at 25°C). Soluble in dimethyl sulfoxide, ethanol and methanol. |
| pKa (Säurekonstante) | 3.00±0.10(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Pale yellow |
| InChI | InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10) |
| InChIKey | YBPNIILOUYAGIF-UHFFFAOYSA-N |
| SMILES | C1(C)=NC=C(C#N)C(N)=N1 |
| CAS Datenbank | 698-29-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: 4-amino-2-methylpyrimidine-5-carbonitrile (EC: 211-814-2) |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 1 |
| Zollcode | 2933599590 |
| R-Sätze (R) | 22-37/38-41 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-39 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Amino-5-cyano-2-methylpyrimidine is used as a pharmaceutical intermediate.