3-ethylpyridine-4-carboxylic acid - CAS 4080-54-0

Catalog:	BB024673
Product Name:	3-ethylpyridine-4-carboxylic acid
CAS:	4080-54-0
Synonyms:	3-ethyl-4-pyridinecarboxylic acid; 3-ethylpyridine-4-carboxylic acid

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Computed Properties

IUPAC Name:	3-ethylpyridine-4-carboxylic acid
Description:	3-ethylpyridine-4-carboxylic acid (CAS# 4080-54-0) is a useful research chemical compound.
Molecular Weight:	151.165
Molecular Formula:	C8H9NO2
Canonical SMILES:	CCC1=C(C=CN=C1)C(=O)O
InChI:	InChI=1S/C8H9NO2/c1-2-6-5-9-4-3-7(6)8(10)11/h3-5H,2H2,1H3,(H,10,11)
InChI Key:	AIELWRZUDWJQFM-UHFFFAOYSA-N
LogP:	1.34220

Publication Number	Title	Priority Date
US-2020216458-A1	Non-peptide opioid receptor modulators	20180821
US-11014933-B2	Non-peptide opioid receptor modulators	20180821
WO-2020028461-A1	Tetrahydroquinolino derivatives for the treatment of metastatic and chemoresistant cancers	20180731
EP-3830079-A1	Tetrahydroquinolino derivatives for the treatment of metastatic and chemoresistant cancers	20180731
US-2021155602-A1	Tetrahydroquinolino derivatives for the treatment of metastatic and chemoresistant cancers	20180731

PMID	Publication Date	Title	Journal
19054708	20090301	Synthesis, crystal structure, EPR spectra of doped VO(2+) and Cu(2+) ions in [Zn(ethylisonicotinate)(2)(H(2)O)(4)].(sac)(2) single crystal	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
18482860	20081215	Crystal structure and EPR studies of mixed ligand complex of cobalt(II) with saccharin and ethylisonicotine	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
18684509	20081001	[RuII(NO+)]3+-core complexes with 4-methyl-pyrimidine and ethyl-isonicotinate: synthesis, X-ray structure, spectroscopy, and computational and NO-release studies upon UVA irradiation	Journal of inorganic biochemistry

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Related Functional Groups

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2-Methyl-3-nitropyridine Hydrochloride

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Complexity:	147
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.06332853
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	151.06332853
Rotatable Bond Count:	2
Topological Polar Surface Area:	50.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2