HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Imidothiocarbaminsäure-methylester-sulfat (2:1)
2-Methyl-2-Thiopseudourea · S-MethyliSothourea Sulfate · S-Methyl isothiourea sulfate · S-EIT hemihydrate · methylsulfanylmethanimidamide · s-methylthiouroniumsulfate(2:1) · methylcarbamimidothioate sulfate · S-Methyl-ITU
Identifikatoren & physikalische Daten
| CAS No. | 867-44-7 |
|---|---|
| Summenformel | C4H14N4O4S3 |
| Durchschnittliche Molmasse | 278,4 g/mol |
| Monoisotopische Masse | 278,01771793 g/mol |
| SMILES | CSC(N)=[NH2+].CSC(N)=[NH2+].O=S(=O)([O-])[O-] |
| InChIKey | BZZXQZOBAUXLHZ-UHFFFAOYSA-N |
| PubChem CID | 6604939 |
| DTXSID | DTXSID7061223 |
| Lokaler Name | Imidothiocarbaminsäure-methylester-sulfat (2:1) |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 242 |
|---|---|
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 99,6 |
| Schmelzpunkt | 240-241 °C (dec.)(lit.) |
| Dichte | 1.28 |
| Flammpunkt | 3℃ |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | H2O: 0.1 g/mL, clear, colorless260 g/L (20 ºC) |
| Aggregatzustand | Crystals or Crystalline Powder |
| pKa (Säurekonstante) | pK1:9.83(+1) (25°C) |
| Farbe | White |
| pH | 5.5 (260g/l, H2O, 20℃) |
| BRN | 3917217 |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| InChI | 1S/2C2H6N2S.H2O4S/c2*1-5-2(3)41-5(2,3)4/h2*1H3,(H3,3,4)(H2,1,2,3,4) |
| InChIKey | BZZXQZOBAUXLHZ-UHFFFAOYSA-N |
| SMILES | CSC(N)=N.CSC(N)=N.OS(O)(=O)=O |
| CAS Datenbank | 867-44-7(CAS DataBase Reference) |
| EPA chemische Informationen | Carbamimidothioic acid, methyl ester, sulfate (2:1) (867-44-7) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29309070 |
| RTECS-Nr. | UM9200000 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Beschreibung
SMIT is a potent non-selective inhibitor of NOS isoforms in vitro but may lack good in vivo efficacy due to poor cellular penetration. The Ki values are 120, 200, and 160 nM using purified human iNOS, eNOS, and nNOS, respectively.
Verwenden
Intermediate of 4-Hydroxydebrisoquine. S-Methyl-isothiouronium Hemisulfate is also a reagent used in the synthesis of strobilurin-pyrimidine derivatives for their anti-proliferative activity.