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5-Chlor-2-benzoxazolamin
2-AMINO-5-CHLOROBENZOXAZOLE · 5-Chloro-1,3-benzoxazol-2-amine · Zoxine · Flexin · Zoxamin · McN-485 · Deflexol · Flexilon
Identifikatoren & physikalische Daten
| CAS No. | 61-80-3 |
|---|---|
| Summenformel | C7H5ClN2O |
| Durchschnittliche Molmasse | 168,58 g/mol |
| Monoisotopische Masse | 168,0090405 g/mol |
| SMILES | Nc1nc2cc(Cl)ccc2o1 |
| InChIKey | YGCODSQDUUUKIV-UHFFFAOYSA-N |
| PubChem CID | 6103 |
| ChEMBL | CHEMBL472566 |
| ChEBI | CHEBI:35053 |
| EC No. | 200-519-4 |
| DTXSID | DTXSID1045245 |
| Lokaler Name | 5-Chlor-2-benzoxazolamin |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 155 |
| LogP (Verteilungskoeffizient) | 2.46 |
| Collision Cross Section | 129.7 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]127.62 Ų [M+H]+ [CCS Type: TW |
| Schmelzpunkt | 181-184 °C(lit.) |
| Siedepunkt | 316.8±34.0 °C(Predicted) |
| Dichte | 1.4369 (rough estimate) |
| Brechungsindex | 1.5618 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,2-8°C |
| Löslichkeit | DMSO, Methanol |
| pKa (Säurekonstante) | 0.73±0.10(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Light brown to yellow-brown |
| Merck | 13,10249 |
| InChI | 1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10) |
| InChIKey | YGCODSQDUUUKIV-UHFFFAOYSA-N |
| SMILES | Nc1nc2cc(Cl)ccc2o1 |
| CAS Datenbank | 61-80-3(CAS DataBase Reference) |
| NIST chemische Informationen | Zoxazolamine(61-80-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302+H312+H332 (42%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 69 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 (98.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29349990 |
| RTECS-Nr. | DM4550000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Toxizität | LD50 in mice, rats (mg/kg): 376, 102 i.p.678, 730 orally (Cain, Roszkowski) |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 13 - Non Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Zoxazolamine is a centrally acting myorelaxant; formerly used as an antispasmodic and uricosuric. Used as a tool for assessing hepatic cytochrome P-450 activity in rodents.