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2-(Methylthio)-1H-pyrimidin-4-on
2-(METHYLTHIO)PYRIMIDIN-4(3H)-ONE · 2-(Methylthio)pyriMidin-4(1H)-one · NSC 125339 · NSC 165518 · AURORA 15138 · 2-Methyl Uracil · 2-Methylthiouracil · 2-Methylthio-4-pyrim
Identifikatoren & physikalische Daten
| CAS No. | 5751-20-2 |
|---|---|
| Summenformel | C5H6N2OS |
| Durchschnittliche Molmasse | 142,18 g/mol |
| Monoisotopische Masse | 142,02008381 g/mol |
| SMILES | CSc1nccc(=O)[nH]1 |
| InChIKey | UYHSQVMHSFXUOA-UHFFFAOYSA-N |
| PubChem CID | 79823 |
| ChEBI | CHEBI:140197 |
| EC No. | 227-274-6 |
| DTXSID | DTXSID30206119 |
| Lokaler Name | 2-(Methylthio)-1H-pyrimidin-4-on |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 185 |
| SpringerMaterials Properties | Density |
| LogP (Verteilungskoeffizient) | 0.22 |
| Schmelzpunkt | 200.0 to 204.0 °C |
| Dichte | 1.35±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 7.80±0.40(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8) |
| InChIKey | UYHSQVMHSFXUOA-UHFFFAOYSA-N |
| SMILES | C1(SC)=NC=CC(=O)N1 |
| CAS Datenbank | 5751-20-2(CAS DataBase Reference) |
| NIST chemische Informationen | 4(1H)-Pyrimidinone, 2-(methylthio)-(5751-20-2) |
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 41 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 (100%) |
| Zollcode | 29335990 |
| R-Sätze (R) | 22-37/38-41 |
| Sicherheitshinweise (S) | 26-39 |
Anwendungen & Verwendung
Verwenden
A competitive inhibitor of Nitric Oxide Synthase (NOS).