1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine

HCID 702889CAS 107866-54-6

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Grundinformationen

Standard-SMILES: CC(=O)n1nnc2ncccc21
InChIKey: SDYATKOQVBKTLQ-UHFFFAOYSA-N
Summenformel: C7H6N4O
Durchschnittliche Molmasse: 162,15 g/mol
Monoisotopische Masse: 162,05416081

Namen und Bezeichner

Bevorzugter Name: 1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine
IUPAC: 1-(triazolo[4,5-b]pyridin-1-yl)ethanone
Englischer Name: 1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine
Summenformel: C7H6N4O
Molmasse: 162.15

Namen und Synonyme

107866-54-61-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridineDTXSID603515401-Acetyl-1H-1,2,3-triazolo(4,5-b)pyridineRefChem:227287DTXCID90302606624-046-11-(1H-[1,2,3]Triazolo[4,5-b]pyridin-1-yl)ethanoneMFCD000753831-(triazolo[4,5-b]pyridin-1-yl)ethanoneSCHEMBL21233091-{1H-[1,2,3]triazolo[4,5-b]pyridin-1-yl}ethan-1-one

Weitere Namen anzeigen

1-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine >1H-1,2,3-Triazolo[4,5-b]pyridine, 1-acetyl- (9CI)Ethanone, 1-(1H-1,2,3-triazolo[4,5-b]pyridin-1-yl)-

CS-02045931-Acetyl-1H-1,2,3-triazolo[4,5-b]pyridine, 97%1-(1H-[1,2,3]triazolo[4,5-b]pyridin-1-yl)ethan-1-oneAcetyltriazolopyridineSCHEMBL29375797AKOS015891992AS-68093SY052488

Datenbank-Bezeichner

CAS: 107866-54-6
PubChem CID: 702889
DTXSID: DTXSID60351540
EC Number: 624-046-1
Nikkaji: J382.933B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 60,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 196

Physikochemische Eigenschaften

Schmelzpunkt: 116 · 116-118 °C(lit.)
Siedepunkt: 324 · 324.0±34.0 °C(Predicted)
Dichte: 1.48 · 1.48±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 0.17 · 0.17±0.30(Predicted)
Farbe: White to Almost white
InChI: 1S/C7H6N4O/c1-5(12)11-6-3-2-4-8-7(6)9-10-11/h2-4H,1H3
InChIKey: SDYATKOQVBKTLQ-UHFFFAOYSA-N
SMILES: CC(=O)n1nnc2ncccc12

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenReactant for:Solid-phase synthesis of carpanone-based inhibitors of exocytosis from Golgi apparatusPreparation selective cyclooxygenase-2 (COX-2) inactivatorsAcetylation of amines