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N-Acetyl-3-phenyl-L-alanin
AC-PHE-OH · Ac-L-Phe-OH · Acetylphenylalanine · ACETYL-L-PHENYLALANINE · L-Phenylalanine, N-acetyl- · N-Ac-L-Phe-OH · (2S)-2-Acetamido-3-phenylpropanoic acid · Ac-L-Phe
Identifikatoren & physikalische Daten
| CAS No. | 2018-61-3 |
|---|---|
| Summenformel | C11H13NO3 |
| Durchschnittliche Molmasse | 207,23 g/mol |
| Monoisotopische Masse | 207,08954328 g/mol |
| SMILES | CC(=O)N[C@@H](Cc1ccccc1)C(=O)O |
| InChIKey | CBQJSKKFNMDLON-JTQLQIEISA-N |
| PubChem CID | 74839 |
| ChEBI | CHEBI:16259 |
| EC No. | 217-959-8 |
| DTXSID | DTXSID20883539 |
| Lokaler Name | N-Acetyl-3-phenyl-L-alanin |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,4 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 234 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| LogP (Verteilungskoeffizient) | 0.930.4 |
| Schmelzpunkt | 171 - 173 °C171-173 °C(lit.) |
| Physical Description | Solid |
| Collision Cross Section | 149.8 Ų [M+Na]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]142.22 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]149.6 Ų [M+Na]+ |
| Siedepunkt | 346.25°C (rough estimate) |
| Dichte | 1.1878 (rough estimate) |
| Brechungsindex | 40 ° (C=5, MeOH) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Solubility in methanol (almost transparency). Soluble in acetone and ethanol (20 mg/ ml). |
| Aggregatzustand | Fine Crystalline Powder or Needles |
| pKa (Säurekonstante) | 3.56±0.10(Predicted) |
| Farbe | White to off-white |
| Hauptanwendungen | peptide synthesis |
| InChI | 1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 |
| InChIKey | CBQJSKKFNMDLON-JTQLQIEISA-N |
| SMILES | CC(=O)N[C@@H](Cc1ccccc1)C(O)=O |
| CAS Datenbank | 2018-61-3(CAS DataBase Reference) |
| NIST chemische Informationen | L-phenylalanine, n-acetyl-(2018-61-3) |
| EPA chemische Informationen | L-Phenylalanine, N-acetyl- (2018-61-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29242990 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
It is an essential amino acid produced for medical, feed, and nutritional applications such as in the preparation of aspartame. It is applied as an antidepressant.