5-Bromo-4(3H)-pyrimidone - CAS 19808-30-1

Catalog:	BB015310
Product Name:	5-Bromo-4(3H)-pyrimidone
CAS:	19808-30-1
Synonyms:	5-bromo-1H-pyrimidin-6-one; 5-bromo-1H-pyrimidin-6-one

Technical Data

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Computed Properties

IUPAC Name:	5-bromo-1H-pyrimidin-6-one
Description:	5-Bromo-4(3H)-pyrimidone (CAS# 19808-30-1) is a useful research chemical.
Molecular Weight:	174.98
Molecular Formula:	C4H3BrN2O
Canonical SMILES:	C1=C(C(=O)NC=N1)Br
InChI:	InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
InChI Key:	CLJIGLPOBRSBNU-UHFFFAOYSA-N
Boiling Point:	241 °C at 760 mmHg
Density:	2 g/cm³
Appearance:	White powder
MDL:	MFCD00223740
LogP:	0.94470

Publication Number	Title	Priority Date
WO-2021123174-A1	Sigma-1 receptor ligands and therapeutic uses thereof	20191219
EP-3478671-A1	Pyridazinone-based broad spectrum anti-influenza inhibitors	20160629
EP-3478671-B1	Pyridazinone-based broad spectrum anti-influenza inhibitors	20160629
JP-2019519588-A	Pyridazinone-based broad spectrum anti-influenza inhibitors	20160629
US-10597380-B2	Pyridazinone-based broad spectrum anti-influenza inhibitors	20160629

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GHS Hazard Statement:	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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	173
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.94288
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	173.94288
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2