HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Methoxy-α-methyl-L-tyrosin
(S)-2-Amino-3-(4-hydroxy-3-methoxyphenyl)-2-methylpropanoic acid · Einecs 229-797-5 · Methyldopa IMpurity A · Methyldopa EP Impurity A · 3-O-Methyl-L-α-methyldopa · 3-Methoxy-α-methyl-L-tyrosine · L-Tyrosine, 3-methoxy-α-methyl- · 3-methoxy-alpha-methyl-L-tyrosine
Identifikatoren & physikalische Daten
| CAS No. | 6739-31-7 |
|---|---|
| Summenformel | C11H15NO4 |
| Durchschnittliche Molmasse | 225,24 g/mol |
| Monoisotopische Masse | 225,10010796 g/mol |
| SMILES | COc1cc(C[C@](C)(N)C(=O)O)ccc1O |
| InChIKey | BQHWFYPBSKGBMV-NSHDSACASA-N |
| PubChem CID | 94331 |
| ChEMBL | CHEMBL3544652 |
| ChEBI | CHEBI:141143 |
| EC No. | 229-797-5 |
| DTXSID | DTXSID80986671 |
| Lokaler Name | 3-Methoxy-α-methyl-L-tyrosin |
Chemische & physikalische Eigenschaften
| XLogP | -2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 92,8 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 258 |
| Schmelzpunkt | 310 °C |
| Siedepunkt | 407.8±45.0 °C(Predicted) |
| Dichte | 1.279±0.06 g/cm3(Predicted) |
| pKa (Säurekonstante) | 2.28±0.26(Predicted) |
| Hauptanwendungen | pharmaceutical (small molecule) |
| InChI | 1S/C11H15NO4/c1-11(12,10(14)15)6-7-3-4-8(13)9(5-7)16-2/h3-5,13H,6,12H2,1-2H3,(H,14,15)/t11-/m0/s1 |
| InChIKey | BQHWFYPBSKGBMV-NSHDSACASA-N |
| SMILES | COc1cc(C[C@](C)(N)C(O)=O)ccc1O |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| R-Sätze (R) | 22-36 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
3-Methoxy-α-methyl-L-tyrosine is a metabolite of methylenedioxyamphetamine (M303965).