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2,2'-((2-Hydroxyethyl)imino)bis(N-(1,1-dimethyl-2-phenylethyl)-N-methyl-acetamid
OXETACAINE · OXETHAZINE · fh099 · C12552 · mutesa · oxaine · Wy 806 · tepilta
Identifikatoren & physikalische Daten
| CAS No. | 126-27-2 |
|---|---|
| Summenformel | C28H41N3O3 |
| Durchschnittliche Molmasse | 467,6 g/mol |
| Monoisotopische Masse | 467,31479218 g/mol |
| SMILES | CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 |
| InChIKey | FTLDJPRFCGDUFH-UHFFFAOYSA-N |
| PubChem CID | 4621 |
| ChEMBL | CHEMBL127592 |
| ChEBI | CHEBI:31947 |
| EC No. | 204-780-5 |
| DTXSID | DTXSID0025818 |
| Lokaler Name | 2,2'-((2-Hydroxyethyl)imino)bis(N-(1,1-dimethyl-2-phenylethyl)-N-methyl-acetamid |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 64,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 12 |
| Schwere Atome | 34 |
| Formalladung | 0 |
| Komplexität | 585 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Löslichkeit | less than 1 mg/mL at 73 °F (NTP, 1992)<0.1 g/100 ml at 23 ºCPractically insoluble in waterfreely soluble in methanolsoluble in ethyl acetate. |
| Human Drugs | Pharmaceuticals |
| Schmelzpunkt | 219 to 220 °F (NTP, 1992)100-101 ºC104-105°C |
| Physical Description | Oxethazaine is a white powder. (NTP, 1992) |
| Dissociation Constants | 6.25 |
| Collision Cross Section | 215.22 Ų [M+Na]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]213.7 Ų [M+H]+ [CCS Type: TW |
| Siedepunkt | 570.1°C (rough estimate) |
| Dichte | 1.0974 (rough estimate) |
| Brechungsindex | 1.7800 (estimate) |
| Lagerbedingungen | Refrigerator |
| pKa (Säurekonstante) | 14.62±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| Hauptanwendungen | forensics and toxicologypharmaceutical (small molecule)veterinary |
| InChI | 1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 |
| InChIKey | FTLDJPRFCGDUFH-UHFFFAOYSA-N |
| SMILES | CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2 |
| CAS Datenbank | 126-27-2(CAS DataBase Reference) |
| EPA chemische Informationen | Oxethazaine (126-27-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): 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 40 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Weitere Sicherheitsinformationen | IMAP assessments - Acetamide, 2,2'-[(2-hydroxyethyl)imino]bis[N-(1,1-dimethyl-2-phenylethyl)-N-methyl]-: Environment tier I assessment |
| Brandgefahren | Flash point data are not available for this chemical, but it is probably combustible. (NTP, 1992) |
| Reaktive Gruppe | Alcohols and Polyols |
| Reactivity Profile | A hydroxylated amide. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx). |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Brandbekämpfung | Fires involving this compound should be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| Erste Hilfe | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| Freisetung ohne Brand | SMALL SPILLS AND LEAKAGE: You should dampen the solid spill material with acetone, then transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the adsorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
Anwendungen & Verwendung
Verwenden
A potent local anesthetic that is active even in acidic conditions. It is used (usually in combination with an antacid) for the relief of pain associated with peptic ulcer disease or esophagitis.