5-Aminoimidazole-4-carbonitrile - CAS 5098-11-3

Catalog:	BB027281
Product Name:	5-Aminoimidazole-4-carbonitrile
CAS:	5098-11-3
Synonyms:	4-amino-1H-imidazole-5-carbonitrile; 4-amino-1H-imidazole-5-carbonitrile

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Computed Properties

IUPAC Name:	4-amino-1H-imidazole-5-carbonitrile
Description:	5-Aminoimidazole-4-carbonitrile (CAS# 5098-11-3) is a compound useful in organic synthesis.
Molecular Weight:	108.10
Molecular Formula:	C4H4N4
Canonical SMILES:	C1=NC(=C(N1)C#N)N
InChI:	InChI=1S/C4H4N4/c5-1-3-4(6)8-2-7-3/h2H,6H2,(H,7,8)
InChI Key:	XEPBRDBFOSKYCF-UHFFFAOYSA-N
Boiling Point:	557.7 °C at 760 mmHg
Density:	1.42 g/cm³
MDL:	MFCD12827900
LogP:	0.44478

Publication Number	Title	Priority Date
US-2021172046-A1	Chemical activation of self-passivating metals	20191206
WO-2021113623-A1	Chemical activation of self-passivating metals	20191206
EP-3660019-A1	Compound and preparation and application thereof	20180815
WO-2020034601-A1	Compound and preparation and application thereof	20180815
US-2021155624-A1	Compound and preparation and application thereof	20180815

PMID	Publication Date	Title	Journal
21043502	20101124	Chemoselective multicomponent one-pot assembly of purine precursors in water	Journal of the American Chemical Society
17191808	20041101	Exploratory studies to investigate a linked prebiotic origin of RNA and coded peptides. 3rd communication. Behaviour of 5-amino-1H-imidazole-4-carbonitrile derivatives	Chemistry & biodiversity
15279171	20040801	Prebiotic adenine revisited: eutectics and photochemistry	Origins of life and evolution of the biosphere : the journal of the International Society for the Study of the Origin of Life
12166943	20020815	1,2,4-Triazolo[5,1-i]purine derivatives as highly potent and selective human adenosine A(3) receptor ligands	Journal of medicinal chemistry

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GHS Hazard Statement:	H302 (97.44%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P305+P351+P338, P310, P330, and P501
Signal Word:	Danger

Complexity:	123
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	108.043596145
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	108.043596145
Rotatable Bond Count:	0
Topological Polar Surface Area:	78.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3