2-Chloro-5-nitronicotinic Acid - CAS 42959-38-6

Catalog:	BB025292
Product Name:	2-Chloro-5-nitronicotinic Acid
CAS:	42959-38-6
Synonyms:	2-chloro-5-nitro-3-pyridinecarboxylic acid; 2-chloro-5-nitropyridine-3-carboxylic acid

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Computed Properties

IUPAC Name:	2-chloro-5-nitropyridine-3-carboxylic acid
Description:	2-Chloro-5-nitronicotinic Acid (CAS# 42959-38-6) is a useful research chemical.
Molecular Weight:	202.55
Molecular Formula:	C6H3ClN2O4
Canonical SMILES:	C1=C(C(=NC=C1[N+](=O)[O-])Cl)C(=O)O
InChI:	InChI=1S/C6H3ClN2O4/c7-5-4(6(10)11)1-3(2-8-5)9(12)13/h1-2H,(H,10,11)
InChI Key:	WOFZRBCITDVRON-UHFFFAOYSA-N
Boiling Point:	384.8 °C at 760 mmHg
Density:	1.702 g/cm³
MDL:	MFCD06658402
LogP:	1.86460

Publication Number	Title	Priority Date
CN-112689633-A	For inhibiting Nav1.8 pyridine carboxamide Compounds	20180709
KR-20210019581-A	Pyridine carboxamide compounds to inhibit Nav1.8	20180709
WO-2019109150-A1	Methods of treating agitation	20171207
CN-108689942-A	Nitrogenous dicyclic compound and its preparation method and application	20170411
EP-3600312-A1	Piperidinyl- and piperazinyl-substituted heteroaromatic carboxamides as modulators of gpr6	20170326

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Related Functional Groups

Carbonyl Compounds

[51493-02-8]
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[17746-05-3]
Undecanoyl chloride
[70199-62-1]
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[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[91552-11-3]
2-(3-Chlorophenyl)cyclopropanecarboxylic Acid
[2168559-63-3]
2-(6-Methyl-2-pyridyl)acetic Acid Hydrochloride

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GHS Hazard Statement:	H302 (97.56%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	201.9781343
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	201.9781343
Rotatable Bond Count:	1
Topological Polar Surface Area:	96 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2