4-Hydroxy-6-nitroquinazoline - CAS 6943-17-5

Catalog:	BB033822
Product Name:	4-Hydroxy-6-nitroquinazoline
CAS:	6943-17-5
Synonyms:	6-nitro-3H-quinazolin-4-one; 6-nitro-3H-quinazolin-4-one

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Computed Properties

IUPAC Name:	6-nitro-3H-quinazolin-4-one
Description:	Intermediate in the preparation of anticancer agents and enzyme inhibitors.
Molecular Weight:	191.14
Molecular Formula:	C8H5N3O3
Canonical SMILES:	C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NC=N2
InChI:	InChI=1S/C8H5N3O3/c12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8/h1-4H,(H,9,10,12)
InChI Key:	MOBNCKURXDGQCB-UHFFFAOYSA-N
Boiling Point:	407 °C at 760 mmHg
Density:	1.64 g/cm³
Solubility:	>28.7 [ug/mL] (The mean of the results at pH 7.4)
MDL:	MFCD00137845
LogP:	1.35450

Publication Number	Title	Priority Date
CN-112898290-A	Isoxazole formamido-4 (3H) -quinazolinone derivative and synthesis method and application thereof	20210129
CN-111777564-A	Method for synthesizing quinazolinone compound through photocatalytic alcohol oxidation in aqueous phase	20200811
CN-111875549-A	Method for synthesizing quinazolinone compound in aqueous phase through photocatalysis	20200811
CN-111848584-A	Polysubstituted quinazoline compound and application thereof	20200710
CN-113307797-A	Polysubstituted quinazoline compound and application thereof	20200710

PMID	Publication Date	Title	Journal
22365563	20120401	Synthesis and SAR optimization of quinazolin-4(3H)-ones as poly(ADP-ribose)polymerase-1 inhibitors	European journal of medicinal chemistry

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Related Functional Groups

Quinazolines

[20028-72-2]
2-Amino-6-fluoroquinazoline
[19062-39-6]
4(3H)-Quinazolinone, 3-amino-2-hydrazino-
[2891993-38-5]
7-Bromo-2,4,6-trichloro-5,8-difluoroquinazoline
[37793-53-6]
N10-(Trifluoroacetyl)pteroic acid
[20198-18-9]
2-Amino-7-chloro-3H-quinazolin-4-one
[103884-20-4]
2,5-Diamino-6-nitroquinazolin-4(3H)-one

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	297
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	191.03309103
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	191.03309103
Rotatable Bond Count:	0
Topological Polar Surface Area:	87.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5