HOAt
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Grundinformationen
- CAS
39968-33-7- Standard-SMILES
On1nnc2cccnc21- InChIKey
FPIRBHDGWMWJEP-UHFFFAOYSA-N- Summenformel
- C5H4N4O
- Durchschnittliche Molmasse
- 136,11 g/mol
- Monoisotopische Masse
- 136,03851076
Namen und Bezeichner
- Bevorzugter Name
- HOAt
- IUPAC
- 3-hydroxytriazolo[4,5-b]pyridine
- Englischer Name
- HOAt
- Summenformel
- C5H4N4O
- Molmasse
- 136.11
Namen und Synonyme
1-Hydroxy-7-azabenzotriazole39968-33-7HOAt7-Aza-1-hydroxybenzotriazoleTX8XYH09H0RefChem:433155433-840-5609-760-33H-[1,2,3]triazolo[4,5-b]pyridin-3-ol3-hydroxytriazolo[4,5-b]pyridine3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy-MFCD00210053
Weitere Namen anzeigen
HO-EPCP1-Hydroxy-7-azabenzo1-Hydroxy-7-azabenotriazoleN-Hydroxy-7-azobenzotriazole1-Hydroxy-7-azabenzotriazole (HOAt)3H-[1,2,3]triazolo[4,5-b]pyridin-3-ol(SALTDATA: FREE)
57115-46-51-hydroxyl-7-azabenzotriazole3H-(1,2,3)triazolo(4,5-b)pyridin-3-olHOAT solution1,2,3-triazolo[5,4-b]pyridin-3-ol[1,2,3]Triazolo[4,5-b]pyridin-3-olHOAt 1-Hydroxy-7-azabenzotriazole3H-1,2,3-triazolo[4,5-b]pyridine-3-ol
Datenbank-Bezeichner
- CAS
39968-33-7- PubChem CID
- 181649
- DTXSID
DTXSID0075239- UNII
- TX8XYH09H0
- EC Number
- 433-840-5、609-760-3
- Nikkaji
- J658.842E
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 63,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 131
Physikochemische Eigenschaften
- Schmelzpunkt
- 213 · 213-216°C
- Siedepunkt
- 250.36 °C · 250.36°C (rough estimate)
- Dichte
- 0.973 g/mL · 0.973 g/mL at 20 °C
- Brechungsindex
- 20 · n20/D 1.441
- Flammpunkt
- 213 · 213-216°C
- storage temp.
- Store at RT.
- Löslichkeit
- 6.8 mg/mL · >6.8mg/mL in DMSO
- Aggregatzustand
- Powder
- pka
- 5.85 · 5.85±0.58(Predicted)
- Farbe
- White to yellow
- Decomposition
- 213 · 213-216 ºC
- Major Application
- 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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H204 (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 exposure; Respiratory 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.
Gefahrenhinweise
Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/12962
Hazard Classes and CategoriesExpl. 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%)
Regulatorische Informationen
Chemie und Industrie
Anwendungen
BeschreibungHOAt (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.
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