5-Nitro-2-picolinic Acid - CAS 30651-24-2

Catalog:	BB020667
Product Name:	5-Nitro-2-picolinic Acid
CAS:	30651-24-2
Synonyms:	5-nitro-2-pyridinecarboxylic acid; 5-nitropyridine-2-carboxylic acid

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Computed Properties

IUPAC Name:	5-nitropyridine-2-carboxylic acid
Description:	A useful synthetic intermediate.
Molecular Weight:	168.11
Molecular Formula:	C6H4N2O4
Canonical SMILES:	C1=CC(=NC=C1[N+](=O)[O-])C(=O)O
InChI:	InChI=1S/C6H4N2O4/c9-6(10)5-2-1-4(3-7-5)8(11)12/h1-3H,(H,9,10)
InChI Key:	QKYRCTVBMNXTBT-UHFFFAOYSA-N
Boiling Point:	389.829 °C at 760 mmHg
Density:	1.571 g/cm³
MDL:	MFCD04114182
LogP:	1.21120

Publication Number	Title	Priority Date
WO-2021178841-A1	Heterocycle containing stat inhibitors and compositions	20200305
KR-20200021494-A	Novel nucleoside or nucleotide derivatives, and use thereof	20200220
KR-102145025-B1	Novel nucleoside or nucleotide derivatives, and use thereof	20200220
US-2021130326-A1	Ras inhibitors	20191104
WO-2021091967-A1	Ras inhibitors	20191104

PMID	Publication Date	Title	Journal
22464683	20120501	Molecular docking and enzymatic evaluation to identify selective inhibitors of aspartate semialdehyde dehydrogenase	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	200
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.01710661
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	168.01710661
Rotatable Bond Count:	1
Topological Polar Surface Area:	96 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5