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HOAt
1-Hydroxy-7-azabenzotriazole · HO-EPCP · [1,2,3]Triazolo[4,5-b]pyridin-3-ol · 3-hydroxytriazolo[4,5-b]pyridine · 1-Hydroxy-7-azabenzo · 1-Hydroxy-7-azabenotriazole · N-Hydroxy-7-azobenzotriazole · 1-Hydroxy-7-azabenzotriazole (HOAt)
Identifikatoren & physikalische Daten
| CAS No. | 39968-33-7 |
|---|---|
| Summenformel | C5H4N4O |
| Durchschnittliche Molmasse | 136,11 g/mol |
| Monoisotopische Masse | 136,03851076 g/mol |
| SMILES | On1nnc2cccnc21 |
| InChIKey | FPIRBHDGWMWJEP-UHFFFAOYSA-N |
| PubChem CID | 181649 |
| EC No. | 433-840-5 |
| DTXSID | DTXSID0075239 |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 131 |
| Schmelzpunkt | 213-216°C |
| Siedepunkt | 250.36°C (rough estimate) |
| Dichte | 0.973 g/mL at 20 °C |
| Brechungsindex | n20/D 1.441 |
| Flammpunkt | 213-216°C |
| Lagerbedingungen | Store at RT. |
| Löslichkeit | >6.8mg/mL in DMSO |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 5.85±0.58(Predicted) |
| Farbe | White to yellow |
| Decomposition | 213-216 ºC |
| Hauptanwendungen | peptide synthesis |
| InChI | InChI=1S/C5H4N4O/c10-9-5-4(7-8-9)2-1-3-6-5/h1-3,10H |
| InChIKey | FPIRBHDGWMWJEP-UHFFFAOYSA-N |
| SMILES | C12N(O)N=NC1=CC=CN=2 |
| CAS Datenbank | 39968-33-7(CAS DataBase Reference) |
| EPA chemische Informationen | 3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy- (39968-33-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH204 (95.8%): Fire or projection hazard [Warning Explosives]H301 (24.1%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (72.3%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (24.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (75.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (26.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P210, P230, P234, P236, P240, P250, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P380+P375, P401, P403+P233, P405, P501, and P503 (click each P-code to see the statement)Aggregated GHS information provided per 166 reports by companies from 8 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. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/12962 |
| Hazard Classes and Categories | Expl. 1.4 (95.8%)Acute Tox. 3 (24.1%)Acute Tox. 4 (72.3%)Skin Irrit. 2 (100%)Eye Dam. 1 (24.7%)Eye Irrit. 2 (75.3%)STOT SE 3 (26.5%) |
| Wassergefährdungsklasse (WGK) | 1 |
| UN-Transportnummer | UN 1993 3/PG 3 |
| Zollcode | 29332990 |
| R-Sätze (R) | 61-20/21-36-5-36/37/38-11-41-37/38-22-2-36/37 |
| Gefahrensymbole | T,Xi,F,Xn,E |
| Sicherheitshinweise (S) | 53-45-37/39-26-16-39-35-36-36/37-28-15 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Flam. Liq. 3Repr. 1B |
| Verpackungsgruppe | Ⅱ |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Beschreibung
HOAt (also known as 1-Hydroxy-7-azabenzotriazole) is a benzotriazole compound commonly used as a coupling reagent for amino acids and peptides. HOAt is also used as a solid-phase synthesis reagent for chiral peptide nucleic acids.