5-Nitronicotinic Acid - CAS 2047-49-6

Catalog:	BB015997
Product Name:	5-Nitronicotinic Acid
CAS:	2047-49-6
Synonyms:	5-nitro-3-pyridinecarboxylic acid; 5-nitropyridine-3-carboxylic acid

Technical Data

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Patents

Computed Properties

IUPAC Name:	5-nitropyridine-3-carboxylic acid
Description:	An intermediate in the synthesis of nicotinamide with potential anticoccidial activity.
Molecular Weight:	168.11
Molecular Formula:	C6H4N2O4
Canonical SMILES:	C1=C(C=NC=C1[N+](=O)[O-])C(=O)O
InChI:	InChI=1S/C6H4N2O4/c9-6(10)4-1-5(8(11)12)3-7-2-4/h1-3H,(H,9,10)
InChI Key:	TZAGBVHIUUFVCJ-UHFFFAOYSA-N
Boiling Point:	369.5 °C at 760 mmHg
Density:	1.57 g/cm³
LogP:	1.21120

Publication Number	Title	Priority Date
WO-2019246085-A1	Deuterated ruc-4	20180619
AU-2019288262-A1	Deuterated RUC-4	20180619
EP-3810134-A1	Deuterated ruc-4	20180619
CN-112770747-A	Deuterated RUC-4	20180619
CN-106810512-A	IDH2 mutant inhibitor and application thereof	20170118

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GHS Hazard Statement:	H302 (97.44%): 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:	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:	0.2