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Octopamin
p-Octopamine · Norden · Octapamine · OctopaMine-d3 · 1-(4-HYDROXYPHENYL)-2-AMINOETHANOL · ND-50 · ND 50 · C04227
Identifikatoren & physikalische Daten
| CAS No. | 104-14-3 |
|---|---|
| Summenformel | C8H11NO2 |
| Durchschnittliche Molmasse | 153,18 g/mol |
| Monoisotopische Masse | 153,07897859 g/mol |
| SMILES | NCC(O)c1ccc(O)cc1 |
| InChIKey | QHGUCRYDKWKLMG-UHFFFAOYSA-N |
| PubChem CID | 4581 |
| ChEMBL | CHEMBL53929 |
| ChEBI | CHEBI:17134 |
| EC No. | 203-179-5 |
| DTXSID | DTXSID7043873 |
| Lokaler Name | Octopamin |
Chemische & physikalische Eigenschaften
| XLogP | -1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,5 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 111 |
| Collision Cross Section | 124.3 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards] |
| Schmelzpunkt | 157-158 °C |
| Siedepunkt | 276.1°C (rough estimate) |
| Dichte | 1.1577 (rough estimate) |
| Brechungsindex | 1.5010 (estimate) |
| Löslichkeit | Water (Easy) |
| pKa (Säurekonstante) | pKa 8.88 (Uncertain)9.53 (Uncertain) |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING |
| CAS Datenbank | 104-14-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| UN-Transportnummer | 3249 |
| Toxizität | LD50 oral in rat: 1240mg/kg |
| Gefahrenklasse | 6.1(b) |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Beschreibung
An alkaloid found in annual rye grass, this base has been suggested as a possible precursor of annuloline (q.v.).
Verwenden
Octopamine is a biogenic monoamine structurally related to Noradrenaline (N661038), it acts as a neurohormone, neuromodulator and a neurotransmitter in invertebrates.