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 |
| SMILES | CSC(=N)N.CSC(=N)N.O=S(=O)(O)O |
| InChIKey | BZZXQZOBAUXLHZ-UHFFFAOYSA-N |
| PubChem CID | 13347 |
| ChEMBL | CHEMBL1358112 |
| EC No. | 212-759-7 |
| Lokaler Name | Imidothiocarbaminsäure-methylester-sulfat (2:1) |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 233 |
|---|---|
| H-Brücken-Donoren | 6 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 124 |
| 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
| GHS-Einstufung | WarningH302 (98.1%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 53 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Carbamimidothioic acid, methyl ester, sulfate (2:1)Bis(2-methylisothiouronium) sulphate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Acute Tox. 4 (98.1%) |
| 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.