HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benzoic acid, 4-amino-, 1,1-dimethylethyl ester
BUTTPARK 14\02-67 · tert-Butyl 4-aminobe · ert-butyl4-aminobenzoate · Tert-Butyl p-aMinobenzoate · TERT-BUTYL 4-AMINOBENZOATE · tert-butyl 4-azanylbenzoate · 4-(tert-Butoxycarbonyl)aniline · tert-Butyl 4-Aminobenzoate >tert-butyl 4-aminobenzoate 98%
Identifikatoren & physikalische Daten
| CAS No. | 18144-47-3 |
|---|---|
| Summenformel | C11H15NO2 |
| Durchschnittliche Molmasse | 193,24 g/mol |
| Monoisotopische Masse | 193,11027872 g/mol |
| SMILES | CC(C)(C)OC(=O)c1ccc(N)cc1 |
| InChIKey | KYORUZMJUKHKFS-UHFFFAOYSA-N |
| PubChem CID | 233272 |
| EC No. | 629-537-4 |
| DTXSID | DTXSID00283457 |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 200 |
| Schmelzpunkt | 108-110 °C |
| Siedepunkt | 322.4±15.0 °C(Predicted) |
| Dichte | 1.078±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 2.43±0.10(Predicted) |
| Farbe | White to Light yellow to Light orange |
| BRN | 2803178 |
| Hauptanwendungen | peptide synthesis |
| InChI | InChI=1S/C11H15NO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,12H2,1-3H3 |
| InChIKey | KYORUZMJUKHKFS-UHFFFAOYSA-N |
| SMILES | C(OC(C)(C)C)(=O)C1=CC=C(N)C=C1 |
| CAS Datenbank | 18144-47-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.7%): 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 43 reports by companies from 6 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 | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.7%) |
| F | 10-34 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29224999 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
tert-Butyl 4-aminobenzoate can be used to synthesise structural units for antifolate and a novel liver-targeted coupling of PSN-357, a glycogen phosphorylase inhibitor for the treatment of diabetes. It can also be used in the synthesis of tert-butyl 4-aminobenzoate n-substituted derivatives[1].