Benzoyleneurea - CAS 86-96-4

Catalog:	BB038144
Product Name:	Benzoyleneurea
CAS:	86-96-4
Synonyms:	1H-quinazoline-2,4-dione

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Computed Properties

IUPAC Name:	1H-quinazoline-2,4-dione
Description:	Benzoyleneurea (CAS# 86-96-4) is a building block used in many fragment-based drug design. Benzouracil is an alkaloid from marine bryozoan.
Molecular Weight:	162.15
Molecular Formula:	C8H6N2O2
Canonical SMILES:	C1=CC=C2C(=C1)C(=O)NC(=O)N2
InChI:	InChI=1S/C8H6N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h1-4H,(H2,9,10,11,12)
InChI Key:	SDQJTWBNWQABLE-UHFFFAOYSA-N
Boiling Point:	491.9 °C at 760 mmHg
Melting Point:	300 °C
Purity:	98 %
Density:	1.336 g/cm³
Solubility:	>24.3 [ug/mL] (The mean of the results at pH 7.4)
Appearance:	White to light pink fluffy powder
MDL:	MFCD00006699
LogP:	0.21640

Publication Number	Title	Priority Date
CN-113477052-A	Aminoethylated piperazine, preparation method thereof, carbon dioxide absorbent and application thereof	20210715
CN-113501796-A	Aminoethylated piperazine and preparation method thereof	20210715
CN-112957896-A	Novel aliphatic polyamine solution for capturing carbon dioxide in mixed gas and application thereof	20210208
CN-112778219-A	Method for preparing 2,4- (1H,3H) -quinazoline diketone compound	20210127
CN-112624984-A	4-thio quinazoline diketone derivative and preparation method thereof	20201224

PMID	Publication Date	Title	Journal
23146716	20130101	Ligand-independent androgen receptor antagonism caused by the newly developed pesticide pyrifluquinazon (PFQ)	Reproductive toxicology (Elmsford, N.Y.)
22985960	20121015	Identification and development of the 1,4-benzodiazepin-2-one and quinazoline-2,4-dione scaffolds as submicromolar inhibitors of HAT	Bioorganic & medicinal chemistry
22719629	20120601	1-{[(2,3-Dihydro-1H-inden-2-yl)-oxy]meth-yl}quinazoline-2,4(1H,3H)-dione	Acta crystallographica. Section E, Structure reports online
22197388	20120115	6-Amino quinazolinedione sulfonamides as orally active competitive AMPA receptor antagonists	Bioorganic & medicinal chemistry letters
22126453	20120110	Drug interactions with Bacillus anthracis topoisomerase IV: biochemical basis for quinolone action and resistance	Biochemistry

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[21599-37-1]
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[58421-80-0]
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[79754-04-4]
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	227
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	162.042927438
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	162.042927438
Rotatable Bond Count:	0
Topological Polar Surface Area:	58.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8