Phthalazine - CAS 253-52-1

Catalog:	BB018876
Product Name:	Phthalazine
CAS:	253-52-1
Synonyms:	phthalazine

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Computed Properties

IUPAC Name:	phthalazine
Description:	Phthalazine (CAS# 253-52-1) is a heterocyclic organic compound isomeric with quinoxaline, cinnoline and quinazoline. Aminophthalazine compounds serve as effective phosphodiesterase (PDE) inhibitors.
Molecular Weight:	130.15
Molecular Formula:	C8H6N2
Canonical SMILES:	C1=CC=C2C=NN=CC2=C1
InChI:	InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
InChI Key:	LFSXCDWNBUNEEM-UHFFFAOYSA-N
Boiling Point:	315-317 °C
Purity:	99 %
Density:	1.183 g/cm³
Appearance:	Needles
MDL:	MFCD00006908
LogP:	1.62980

Publication Number	Title	Priority Date
CN-113429393-A	Anthracene-indole derivative, material for organic electroluminescent element, light-emitting element, and consumer product	20210826
CN-113461739-A	Red light organic electrophosphorescent material and preparation method and application thereof	20210720
CN-113461718-A	Polycyclic aromatic compound and organic electroluminescent element	20210712
CN-113461738-A	Dual-core four-tooth platinum (II) complex, doping material and luminescent device	20210710
CN-113429408-A	Nitrogen-containing heterocyclic compound and preparation method, pharmaceutical composition and application thereof	20210707

PMID	Publication Date	Title	Journal
28688278	20170929	Design, synthesis, and biological evaluation of optimized phthalazine derivatives as hedgehog signaling pathway inhibitors	European journal of medicinal chemistry
23021889	20121201	Synthesis, characterization, biological activity and equilibrium studies of metal(II) ion complexes with tridentate hydrazone ligand derived from hydralazine	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22904872	20120801	5-Bromo-phthalazine hemihydrate	Acta crystallographica. Section E, Structure reports online
22905005	20120801	1-(2,6-Diisopropyl-phen-oxy)-4-phenyl-phthalazine	Acta crystallographica. Section E, Structure reports online
22825620	20120723	Ultrasound-promoted one-pot, three-component synthesis of spiro[indoline-3,1'-pyrazolo[1,2-b]phthalazine] derivatives	Molecules (Basel, Switzerland)

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Complexity:	99.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	130.0530982
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	130.0530982
Rotatable Bond Count:	0
Topological Polar Surface Area:	25.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6