4-Hydroxyquinazoline - CAS 491-36-1

Catalog:	BB026638
Product Name:	4-Hydroxyquinazoline
CAS:	491-36-1
Synonyms:	3H-quinazolin-4-one

Technical Data

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Computed Properties

IUPAC Name:	3H-quinazolin-4-one
Description:	4-HQN is a poly(ADP-ribose) polymerase (PARP) inhibitor (IC50 = 9.5 μM). 4-HQN exhibits antianti-ischemic activity and reduces ROS production, subsequent mitochondrial and cell damage in rat heart. It also blocks NF-κB and AP-1 activation.
Molecular Weight:	146.15
Molecular Formula:	C8H6N2O
Canonical SMILES:	C1=CC=C2C(=C1)C(=O)NC=N2
InChI:	InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
InChI Key:	QMNUDYFKZYBWQX-UHFFFAOYSA-N
Boiling Point:	303.5 °C at 760 mmHg
Purity:	≥ 99 % by HPLC
Density:	1.31 g/cm³
MDL:	MFCD00511302
LogP:	0.92310

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WO-2021125160-A1	Photosensitive resin composition, partition wall, organic electroluminescent element and image display device	20191220
WO-2021125246-A1	Fluorescent curable dental composition and cured product thereof	20191217
WO-2021125011-A1	Polymer, composition for organic electroluminescent element, composition for forming hole transport layer or hole injection layer, organic electroluminescent element, organic el display device, and organic el illuminator	20191216
WO-2021115916-A1	Suspension concentrate	20191213
WO-2021113667-A1	Sirtuin 6 protein deacylase (sirt6) activators	20191206

PMID	Publication Date	Title	Journal
23773186	20140313	Molecular dynamics simulations and structure-based rational design lead to allosteric HCV NS5B polymerase thumb pocket 2 inhibitor with picomolar cellular replicon potency	Journal of medicinal chemistry
24044873	20131101	Synthesis and antimicrobial activity of polyhalobenzonitrile quinazolin-4(3H)-one derivatives	Bioorganic & medicinal chemistry letters
23768906	20130715	Structure-based design of novel HCV NS5B thumb pocket 2 allosteric inhibitors with submicromolar gt1 replicon potency: discovery of a quinazolinone chemotype	Bioorganic & medicinal chemistry letters
22902631	20121015	Exploring the anti-inflammatory activity of a novel 2-phenylquinazoline analog with protection against inflammatory injury	Toxicology and applied pharmacology
22819942	20120815	Synthesis of benzo-annulated tryptanthrins and their biological properties	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	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
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
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7