5-Aminoisoxazole-4-carbonitrile - CAS 98027-17-9

Catalog:	BB042097
Product Name:	5-Aminoisoxazole-4-carbonitrile
CAS:	98027-17-9
Synonyms:	5-amino-4-isoxazolecarbonitrile; 5-amino-1,2-oxazole-4-carbonitrile

Technical Data

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Computed Properties

IUPAC Name:	5-amino-1,2-oxazole-4-carbonitrile
Description:	5-Aminoisoxazole-4-carbonitrile (CAS# 98027-17-9 ) is a useful research chemical.
Molecular Weight:	109.09
Molecular Formula:	C4H3N3O
Canonical SMILES:	C1=NOC(=C1C#N)N
InChI:	InChI=1S/C4H3N3O/c5-1-3-2-7-8-4(3)6/h2H,6H2
InChI Key:	HAZRYIRJNFYOLH-UHFFFAOYSA-N
Boiling Point:	378.1 °C at 760 mmHg
Density:	1.39 g/cm³
Storage:	Keep in dark place, Inert atmosphere, Room temperature
MDL:	MFCD00128284
LogP:	0.70968

Publication Number	Title	Priority Date
US-2008221095-A1	Metalloprotease inhibitors containing a heterocyclic moiety	20070307
US-2008221128-A1	Metalloprotease inhibitors containing a squaramide moiety	20070307
AU-2005210652-A1	Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof	20040202
CA-2554155-A1	Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof	20040202
EP-1737417-A2	Keratin dyeing compounds, keratin dyeing compositions containing them, and use thereof	20040202

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GHS Hazard Statement:	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	127
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	109.027611728
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	109.027611728
Rotatable Bond Count:	0
Topological Polar Surface Area:	75.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3