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3,4-Dimethoxyphenylethylamin
HOMOVERATRYLAMINE · dmpea · 2-(3,4-Dimethoxyphenyl)ethanamine · DiMethoxyphenethylaMine · 2-(3,4-DIMETHOXYPHENYL)ETHYLAMINE · Dimethoxyphenylethylamine · Dopamine Hydrochloride EP Impurity C · HVTA
Identifikatoren & physikalische Daten
| CAS No. | 120-20-7 |
|---|---|
| Summenformel | C10H15NO2 |
| Durchschnittliche Molmasse | 181,23 g/mol |
| Monoisotopische Masse | 181,11027872 g/mol |
| SMILES | COc1ccc(CCN)cc1OC |
| InChIKey | ANOUKFYBOAKOIR-UHFFFAOYSA-N |
| PubChem CID | 8421 |
| ChEMBL | CHEMBL26019 |
| ChEBI | CHEBI:136995 |
| EC No. | 204-376-9 |
| DTXSID | DTXSID8059506 |
| Lokaler Name | 3,4-Dimethoxyphenylethylamin |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 141 |
| Stoffklassen | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| Arzneimittel | DEA NFLIS-Drug Category -> Phenethylamines (Amphetamines) (H)Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds |
| LogP (Verteilungskoeffizient) | 0.77 |
| Löslichkeit | 24.8 [ug/mL] (The mean of the results at pH 7.4)Chloroform (Slightly), Methanol (Slightly)SOLUBLE |
| Siedepunkt | 163 - 165 °C188 °C15 mm Hg(lit.) |
| Dampfdruck | 0.00261 [mmHg]0.348-0.348Pa at 25℃ |
| Physical Description | Colorless liquid with an amine-like odor[Alfa Aesar MSDS]Solid |
| Schmelzpunkt | 12-15 °C |
| Dichte | 1.074 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.546(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Refrigerator |
| pKa (Säurekonstante) | 9.74±0.10(Predicted) |
| Aggregatzustand | Viscous Liquid |
| Wichte | 1.10 |
| Farbe | Clear light yellow to orange or slightly brownish |
| pH | 11.4 (100g/l, H2O, 20℃) |
| Explosionsgrenze | 0.1-1.7%(V) |
| InChI | 1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3 |
| InChIKey | ANOUKFYBOAKOIR-UHFFFAOYSA-N |
| SMILES | COc1ccc(CCN)cc1OC |
| LogP (Verteilungskoeffizient) | 0.77 |
| CAS Datenbank | 120-20-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneethanamine, 3,4-dimethoxy-(120-20-7) |
| EPA chemische Informationen | Benzeneethanamine, 3,4-dimethoxy- (120-20-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (99.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 203 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneethanamine, 3,4-dimethoxy-Status: Active Update: 26-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/224672-(3,4-Dimethoxyphenyl) ethylamine: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungsHarmful by ingestionToxic by inhalation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (99.5%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Toxicity Data | LC50 (rat) > 5,500 mg/m3/4hr |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2735 |
| Zollcode | 29222900 |
| RTECS-Nr. | SH2300000 |
| R-Sätze (R) | 22-36/37/38 |
| Toxizität | mouse,LD50,intraperitoneal,181mg/kg (181mg/kg),Yakugaku Zasshi. Journal of Pharmacy. Vol. 97, Pg. 1117, 1977. |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | 8Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2Skin Sens. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
3,4-Dimethoxyphenethylamine is a natural product found in Pilosocereus leucocephalus, Vachellia rigidula, and Ototropis elegans with data available.
Verwenden
3,4-Dimethoxyphenethylamine is a methylated metabolite of Dopamine (D533780); a potent inhibitor of brain mitochondrial respiration used in Parkinson’s disease studies.