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

HCID 789954

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Basic information

CAS: 107558-48-5
Standard SMILES: O=c1[nH]nc(Cc2ccncc2)c2ccccc12
InChIKey: NIQMWTLRDNQDIA-UHFFFAOYSA-N
Molecular formula: C14H11N3O
Average molar mass: 237.26 g/mol
Monoisotopic mass: 237.09021197

Names & identifiers

Preferred name: 4-(4-Pyridylmethyl)-1(2H)-phtalazinone
IUPAC: 4-(pyridin-4-ylmethyl)-2H-phthalazin-1-one
English name: 4-(4-Pyridylmethyl)-1(2H)-phtalazinone
Molecular formula: C14H11N3O
Molecular weight: 237.26

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 347

Physicochemical properties

Melting point: 215 · 215-217℃
Density: 1.29 · 1.29±0.1 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 11.93 · 11.93±0.40(Predicted)
form: Solid
color: White
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xn
Risk Statements: 22 · 22
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

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.