Phthalazone - CAS 119-39-1

Catalog:	BB004490
Product Name:	Phthalazone
CAS:	119-39-1
Synonyms:	2H-phthalazin-1-one

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	2H-phthalazin-1-one
Description:	1-Phthalazinone, a keto-hydro derivative of phthalazine, is a remarkable scaffold in drug discovery.
Molecular Weight:	146.15
Molecular Formula:	C8H6N2O
Canonical SMILES:	C1=CC=C2C(=C1)C=NNC2=O
InChI:	InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
InChI Key:	IJAPPYDYQCXOEF-UHFFFAOYSA-N
Boiling Point:	423.4 °C at 760 mmHg
Melting Point:	361 to 363 °F
Purity:	98 %
Density:	1.31 g/cm³
Solubility:	Insoluble
Appearance:	White to beige crystalline powder
MDL:	MFCD00006892
LogP:	0.92310
Vapor Pressure:	0.00000257 [mmHg]

Publication Number	Title	Priority Date
WO-2021125797-A1	Composition having improved solubility and bioavailability of olaparib	20191220
WO-2021127583-A1	Selective high affinity ligand diagnostics and therapeutics	20191220
WO-2021125246-A1	Fluorescent curable dental composition and cured product thereof	20191217
WO-2021106985-A1	Resin composition, method for manufacturing cured product, cured product, cover coating layer, surface protection film, and electronic component	20191129
WO-2021105641-A1	N2-arylmethyl-4-haloalkyl-pyridazin-3-one cftr modulators for the treatment of cystic fibrosis	20191128

PMID	Publication Date	Title	Journal
23324406	20130215	Phthalazinone inhibitors of inosine-5'-monophosphate dehydrogenase from Cryptosporidium parvum	Bioorganic & medicinal chemistry letters
22424148	20120412	Fragment-based design of symmetrical bis-benzimidazoles as selective inhibitors of the trimethoprim-resistant, type II R67 dihydrofolate reductase	Journal of medicinal chemistry
22158868	20120217	Small molecule structure correctors abolish detrimental effects of apolipoprotein E4 in cultured neurons	The Journal of biological chemistry
22297114	20120215	Dual β2-adrenoceptor agonists-PDE4 inhibitors for the treatment of asthma and COPD	Bioorganic & medicinal chemistry letters
22347673	20120101	Safety and efficacy of sildenafil citrate in reversal of cerebral vasospasm: A feasibility study	Surgical neurology international

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	200
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	146.048012819
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	146.048012819
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8