5-Amino-4-chloropyridazin-3(2H)-one - CAS 6339-19-1

Catalog:	BB032126
Product Name:	5-Amino-4-chloropyridazin-3(2H)-one
CAS:	6339-19-1
Synonyms:	4-amino-5-chloro-1H-pyridazin-6-one; 4-amino-5-chloro-1H-pyridazin-6-one

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Computed Properties

IUPAC Name:	4-amino-5-chloro-1H-pyridazin-6-one
Description:	The metabolite in soil and sugar beets of Chloridazon.
Molecular Weight:	145.55
Molecular Formula:	C4H4ClN3O
Canonical SMILES:	C1=NNC(=O)C(=C1N)Cl
InChI:	InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
InChI Key:	FEWPCPCEGBPTAL-UHFFFAOYSA-N
Melting Point:	>300 °C
Purity:	> 95 %
Density:	1.29 g/cm³
Appearance:	Tan to brown solid
LogP:	0.58670

Publication Number	Title	Priority Date
WO-2020139991-A1	Aza-heterobicyclic inhibitors of mat2a and methods of use for treating cancer	20181227
US-2016002204-A1	Gls1 inhibitors for treating disease	20140703
WO-2016004417-A1	Gls1 inhibitors for treating disease	20140703
CN-102875477-A	Phenyl piperazinepyridazinone and preparation method as well as application thereof	20121016
TW-200533665-A	Substituted 4-(4-trifluoromethylpyrazolyl)pyrimidines	20040310

PMID	Publication Date	Title	Journal
20554303	20100701	Pan-European survey on the occurrence of selected polar organic persistent pollutants in ground water	Water research

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Related Functional Groups

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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:	208
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	145.0042895
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	145.0042895
Rotatable Bond Count:	0
Topological Polar Surface Area:	67.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3