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1,3,4-Thiadiazol-2-amin
1,3,4-THIADIAZOL-2-AMINE · 1,3,4-Thiadiazole-2-Amine · 5-nitro-1,3,4-thiadiazol-2-aMine · X 26 · tf128 · TF 128 · nsc4728 · FDA 0084
Identifikatoren & physikalische Daten
| CAS No. | 4005-51-0 |
|---|---|
| Summenformel | C2H3N3S |
| Durchschnittliche Molmasse | 101,13 g/mol |
| Monoisotopische Masse | 101,0047681 g/mol |
| SMILES | Nc1nncs1 |
| InChIKey | QUKGLNCXGVWCJX-UHFFFAOYSA-N |
| PubChem CID | 19909 |
| ChEMBL | CHEMBL1650237 |
| EC No. | 223-657-7 |
| DTXSID | DTXSID50193113 |
| Lokaler Name | 1,3,4-Thiadiazol-2-amin |
Chemische & physikalische Eigenschaften
| XLogP | -0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 80 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 48,1 |
| Löslichkeit | 0.1 N HCL 22 (mg/mL)4.0 N HCL 400 (mg/mL)Water 20 (mg/mL)Ethanol 17 (mg/mL)Chloroform 0.35 (mg/mL)Benzene < 0.05 (mg/mL)water: soluble25mg/mL, clear, colorlessIt is soluble in water, hot methanol- very faint turbidity. |
| Stability/Shelf Life | Bulk: A sample stored for four weeks at 60 ° C showed no decomposition (UV,TLC). Solution: A solution (10 mg/mL) showed no decomposition after twenty -four hours at room temperature (UV,TLC). |
| Schmelzpunkt | 188-191 °C (dec.) (lit.) |
| Siedepunkt | 238.9±23.0 °C(Predicted) |
| Dichte | 1.385 (estimate) |
| Brechungsindex | 1.5800 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Crystals or Crystalline Powder |
| pKa (Säurekonstante) | pKa 3.2 (Uncertain) |
| Farbe | White to light yellow |
| BRN | 107135 |
| InChI | 1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5) |
| InChIKey | QUKGLNCXGVWCJX-UHFFFAOYSA-N |
| SMILES | Nc1nncs1 |
| CAS Datenbank | 4005-51-0(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Amino-1,3,4-thiadiazole(4005-51-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (10.6%): Toxic if swallowed [Danger Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (10.6%) |
| Toxicity Data | Rat(ip): LD50 200 mg/kgRat(sc): LD50 200 mg/kg |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2811 |
| Zollcode | 29349990 |
| RTECS-Nr. | XI3000000 |
| R-Sätze (R) | 68-63-36/37/38-20/21/22-22 |
| Toxizität | LD50 oral in rat: 253mg/kg |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 36/37/39-26-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Amino-1,3,4-thiadiazole, is used as an intermediate for ceftraoline.