HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Boc-1-tert-butoxy-1,2-dihydroisoquinoline
BBDI · tert-Butyl 1-(tert-butoxy)isoquinoline-2(1H)-carboxylate · Boc-1-tert-butoxy-1,2-dihydroisoquinoline · 1-tert-Butoxy-2-butoxycarbonyl-1,2-dihydroisoquinoline, BBDI · 2(1H)-Isoquinolinecarboxylic acid, 1-(1,1-dimethylethoxy)-, 1,1-dimethylethyl ester
Identifikatoren & physikalische Daten
| CAS No. | 404586-94-3 |
|---|---|
| Summenformel | C18H25NO3 |
| Durchschnittliche Molmasse | 303,4 g/mol |
| Monoisotopische Masse | 303,18344366 g/mol |
| SMILES | CC(C)(C)OC(=O)N1C=Cc2ccccc2C1OC(C)(C)C |
| InChIKey | RKFZTABXZXYIOJ-UHFFFAOYSA-N |
| PubChem CID | 11220413 |
| EC No. | 809-407-5 |
| DTXSID | DTXSID90459225 |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 38,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 431 |
| Schmelzpunkt | 112-116 °C |
| Siedepunkt | 412.9±45.0 °C(Predicted) |
| Dichte | 1.09±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | -2.58±0.40(Predicted) |
| InChI | 1S/C18H25NO3/c1-17(2,3)21-15-14-10-8-7-9-13(14)11-12-19(15)16(20)22-18(4,5)6/h7-12,15H,1-6H3 |
| InChIKey | RKFZTABXZXYIOJ-UHFFFAOYSA-N |
| SMILES | CC(C)(C)OC1N(C=Cc2ccccc12)C(=O)OC(C)(C)C |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| R-Sätze (R) | 25-36/37/38-50/53-22 |
| Gefahrensymbole | T,N,Xn |
| Sicherheitshinweise (S) | 26-36/37-45-60-61 |
| Lagerklasse | 13 - Non Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
A versatile tert-butoxycarbonylation protecting reagent for a variety of acidic substrates including phenols, amine hydrochlorides, carboxylic acids, N-protected amino acids, thiols, sulfonamides, and imides.