5-Nitrouracil - CAS 611-08-5

Catalog:	BB030950
Product Name:	5-Nitrouracil
CAS:	611-08-5
Synonyms:	5-nitro-1H-pyrimidine-2,4-dione; 5-nitro-1H-pyrimidine-2,4-dione

Technical Data

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Computed Properties

IUPAC Name:	5-nitro-1H-pyrimidine-2,4-dione
Description:	5-Nitrouracil (CAS# 611-08-5) is a compound useful in organic synthesis.
Molecular Weight:	157.08
Molecular Formula:	C4H3N3O4
Canonical SMILES:	C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
InChI:	InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)
InChI Key:	TUARVSWVPPVUGS-UHFFFAOYSA-N
Boiling Point:	453.3 °C at 760 mmHg
Density:	1.7 g/cm³
MDL:	MFCD00006021
LogP:	-0.50540

Publication Number	Title	Priority Date
WO-2021203033-A2	Methods and compositions to alter hepatic gaba release to treat obesity-related conditions	20200402
CN-113354589-A	Method for preparing 2,4-dichloro-5-nitropyrimidine	20200306
KR-102125909-B1	Water expansion polyurethane seal composition for reinforcing joints in waterproof sheets and complex waterproofing method using thereof	20191219
US-2021107881-A1	Anodic oxidation of 5-aminouracil	20191010
WO-2021072159-A1	Anodic oxidation of 5-aminouracil	20191010

PMID	Publication Date	Title	Journal
21888640	20110902	Solid-phase molecular recognition of cytosine based on proton-transfer reaction. Part II. supramolecular architecture in the cocrystals of cytosine and its 5-Fluoroderivative with 5-Nitrouracil	Chemistry Central journal
20017469	20100115	Selective recognition of uracil and its derivatives using a DNA repair enzyme structural mimic	The Journal of organic chemistry
19824457	20090801	[Influence of the selected pyrimidine compounds on the activity of thymidine phosphorylase from normal and tumor endometrial cells]	Ginekologia polska
20502540	20090701	Co-crystals: a novel approach to modify physicochemical properties of active pharmaceutical ingredients	Indian journal of pharmaceutical sciences
21202598	20080517	N,N',N''-Triphenyl-guanidinium 5-nitro-2,4-dioxo-1,2,3,4-tetra-hydro-pyrimidin-1-ide	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

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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:	263
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	157.01235559
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	157.01235559
Rotatable Bond Count:	0
Topological Polar Surface Area:	104 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1