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N-Acetyl-D-alanin
N-ACETYL-D-ALANINE · Ac-D-Ala · ACETYL-D-ALANINE · NSC 203819 · Ac-D-Ala-OH · AC-D-ALANINE · N-Ac-D-Ala-OH · N-ACETYL-D-ALA
Identifikatoren & physikalische Daten
| CAS No. | 19436-52-3 |
|---|---|
| Summenformel | C5H9NO3 |
| Durchschnittliche Molmasse | 131,13 g/mol |
| Monoisotopische Masse | 131,05824315 g/mol |
| SMILES | CC(=O)N[C@H](C)C(=O)O |
| InChIKey | KTHDTJVBEPMMGL-GSVOUGTGSA-N |
| PubChem CID | 132213 |
| ChEMBL | CHEMBL143309 |
| EC No. | 243-066-8 |
| DTXSID | DTXSID101315865 |
| Lokaler Name | N-Acetyl-D-alanin |
Chemische & physikalische Eigenschaften
| XLogP | -0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,4 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 132 |
| Schmelzpunkt | 125 °C |
| Siedepunkt | 369.7±25.0 °C(Predicted) |
| Dichte | 1.170 |
| Lagerbedingungen | -20°C |
| Löslichkeit | Soluble in water or 1% acetic acidSlightly soluble in water. |
| pKa (Säurekonstante) | 3.69±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to off-white |
| InChI | 1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m1/s1 |
| InChIKey | KTHDTJVBEPMMGL-VKHMYHEASA-N |
| SMILES | C[C@@H](NC(C)=O)C(O)=O |
| LogP (Verteilungskoeffizient) | -1.638 (est) |
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]H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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.Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).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 | Skin Irrit. 2 (50%)Eye Irrit. 2A (50%)STOT SE 3 (50%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2922498590 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
N-Acetyl-D-alanine may be used with other D-aminoacylated amino acids as a substrate for the identification, differentiation and characterization of D-aminoacylase(s)/amidohydrolase(s). N-acetyl-D-alanine may be used to study aglycon pocket specific binding on vancomycin.