4-(4-Pyridylmethyl)-1(2H)-phtalazinone

HCID 789954CAS 107558-48-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=c1[nH]nc(Cc2ccncc2)c2ccccc12
InChIKey: NIQMWTLRDNQDIA-UHFFFAOYSA-N
Summenformel: C14H11N3O
Durchschnittliche Molmasse: 237,26 g/mol
Monoisotopische Masse: 237,09021197

Namen und Bezeichner

Bevorzugter Name: 4-(4-Pyridylmethyl)-1(2H)-phtalazinone
IUPAC: 4-(pyridin-4-ylmethyl)-2H-phthalazin-1-one
Englischer Name: 4-(4-Pyridylmethyl)-1(2H)-phtalazinone
Summenformel: C14H11N3O
Molmasse: 237.26

Namen und Synonyme

4-(4-Pyridylmethyl)-1(2H)-phtalazinoneRefChem:514511681-239-3107558-48-54-(pyridin-4-ylmethyl)phthalazin-1(2H)-one4-(4-Pyridylmethyl)-1(2H)-phthalazinone4-(pyridin-4-ylmethyl)-2H-phthalazin-1-oneMFCD004436644-[(Pyridin-4-yl)methyl]-2H-phthalazin-1-one4-[(pyridin-4-yl)methyl]-1,2-dihydrophthalazin-1-one4-(4-pyridylmethyl)-2H-phthalazin-1-one4-(4-Pyridinylmethyl)-1(2H)-phthalazinone

Weitere Namen anzeigen

Venadaparib Impurity 6Epalrestat Impurity 33Piperidine,1-(3-butyn-5-yl)-4-Pyridin-4-yl-2H-phthalazin-1-one1(2H)-Phthalazinone, 4-(4-pyridinylmethyl)-

1(2H)-Phthalazinone, 4-(4-pyridinylmethyl)-; 1(2H)-Phthalazinone, 4-(4-pyridylmethyl)- (6CI); 4-(4-Pyridinylmethyl)-1(2H)-phthalazinone; 4-[(Pyridin-4-yl)methyl]-2H-phthalazin-1-oneEnamine_0002244-pyridin-4-ylmethyl-2h-phthalazin-1-oneChemDiv1_000169Cambridge id 5237055Oprea1_547303Oprea1_610142Oprea1_698345

Datenbank-Bezeichner

CAS: 107558-48-5
PubChem CID: 789954
DTXSID: DTXSID10355038
EC Number: 681-239-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 18
Formalladung: 0
Komplexität: 347

Physikochemische Eigenschaften

Schmelzpunkt: 215 · 215-217℃
Dichte: 1.29 · 1.29±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 11.93 · 11.93±0.40(Predicted)
Aggregatzustand: Solid
Farbe: White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.