3-Aminopyrazin-2(1H)-one - CAS 43029-19-2

Catalog:	BB025304
Product Name:	3-Aminopyrazin-2(1H)-one
CAS:	43029-19-2
Synonyms:	3-amino-1H-pyrazin-2-one; 3-amino-1H-pyrazin-2-one

Technical Data

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Computed Properties

IUPAC Name:	3-amino-1H-pyrazin-2-one
Description:	3-Aminopyrazin-2(1H)-one (CAS# 43029-19-2) is a compound used in the design and synthesis of various 2(1H)-pyrazinones as inhibitors of protein kinases.
Molecular Weight:	111.10
Molecular Formula:	C4H5N3O
Canonical SMILES:	C1=CN=C(C(=O)N1)N
InChI:	InChI=1S/C4H5N3O/c5-3-4(8)7-2-1-6-3/h1-2H,(H2,5,6)(H,7,8)
InChI Key:	KQLHRXQKORXSTC-UHFFFAOYSA-N
Boiling Point:	538.9 °C at 760 mmHg
Density:	1.55 g/cm³
MDL:	MFCD01646052
LogP:	0.34560

Publication Number	Title	Priority Date
WO-2015166366-A1	Heterocyclic compounds and their use as dopamine d1 ligands	20140428
WO-2015166370-A1	Heteroaromatic compounds and their use as dopamine d1 ligands	20140428
US-2015307494-A1	Heteroaromatic compounds and their use as dopamine d1 ligands	20140425
US-2015307522-A1	Heteroaromatic compounds and their use as dopamine d1 ligands	20140425
WO-2015162515-A1	Heteroaromatic compounds and their use as dopamine d1 ligands	20140425

PMID	Publication Date	Title	Journal
21295466	20110301	P3 optimization of functional potency, in vivo efficacy and oral bioavailability in 3-aminopyrazinone thrombin inhibitors bearing non-charged groups at the P1 position	Bioorganic & medicinal chemistry letters
15911253	20050602	P2 pyridine N-oxide thrombin inhibitors: a novel peptidomimetic scaffold	Bioorganic & medicinal chemistry letters
14604352	20031114	Synthesis of 3-aminopyrazinone mediated by 2-pyridylthioimidate-ZnCl2 complexes. Development of an efficient route to a thrombin inhibitor	The Journal of organic chemistry
14570777	20031101	Bioactivation of the 3-amino-6-chloropyrazinone ring in a thrombin inhibitor leads to novel dihydro-imidazole and imidazolidine derivatives: structures and mechanism using 13C-labels, mass spectrometry, and NMR	Drug metabolism and disposition: the biological fate of chemicals
12570369	20030213	Metabolism-directed optimization of 3-aminopyrazinone acetamide thrombin inhibitors. Development of an orally bioavailable series containing P1 and P3 pyridines	Journal of medicinal chemistry

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Complexity:	170
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	111.043261792
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	111.043261792
Rotatable Bond Count:	0
Topological Polar Surface Area:	67.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.3