4-Amino-5-bromopyrimidine - CAS 1439-10-7

Catalog:	BB009690
Product Name:	4-Amino-5-bromopyrimidine
CAS:	1439-10-7
Synonyms:	5-bromo-4-pyrimidinamine; 5-bromopyrimidin-4-amine

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Computed Properties

IUPAC Name:	5-bromopyrimidin-4-amine
Description:	4-Amino-5-bromopyrimidine (CAS# 1439-10-7) is a useful research chemical.
Molecular Weight:	174.00
Molecular Formula:	C4H4BrN3
Canonical SMILES:	C1=C(C(=NC=N1)N)Br
InChI:	InChI=1S/C4H4BrN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)
InChI Key:	IIFAONYUCDAVGA-UHFFFAOYSA-N
Boiling Point:	282.18 °C at 760 mmHg
Density:	1.844 g/cm³
MDL:	MFCD00233962
LogP:	1.40250

Publication Number	Title	Priority Date
WO-2021110890-A1	Pyridinium derivatives as herbicides	20191206
US-2020235306-A1	Organic compound and organic electroluminescence device using the same	20190120
CN-110981895-A	Transition metal complexes, polymers, mixtures, compositions and organic electronic devices	20181217
US-2020010468-A1	Tricyclic crbn ligands and uses thereof	20180706
WO-2020010177-A1	Tricyclic crbn ligands and uses thereof	20180706

PMID	Publication Date	Title	Journal
17870212	20080601	Xanthine oxidase-activated prodrugs of thymidine phosphorylase inhibitors	European journal of medicinal chemistry
15454205	20041101	Synthesis and enzymatic evaluation of xanthine oxidase-activated prodrugs based on inhibitors of thymidine phosphorylase	Bioorganic & medicinal chemistry letters

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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:	77.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.95886
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	172.95886
Rotatable Bond Count:	0
Topological Polar Surface Area:	51.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5