CAS 13721-01-2 | 3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo- | CAS Number 13721-01-2

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13721-01-2 | 3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-

CAS No: 13721-01-2 Catalog No: AG0012XU MDL No:MFCD00498984

Product Description

Catalog Number:

AG0012XU

Chemical Name:

3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-

CAS Number:

13721-01-2

Molecular Formula:

C10H7NO3

Molecular Weight:

189.1675

MDL Number:

MFCD00498984

IUPAC Name:

4-oxo-1H-quinoline-3-carboxylic acid

InChI:

InChI=1S/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)

InChI Key:

ILNJBIQQAIIMEY-UHFFFAOYSA-N

SMILES:

OC(=O)c1c[nH]c2c(c1=O)cccc2

EC Number:

604-008-0

NSC Number:

4344

Properties

Complexity:

309

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

189.043g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

189.17g/mol

Monoisotopic Mass:

189.043g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

66.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.8

Literature

Title	Journal
Investigations on the 4-quinolone-3-carboxylic acid motif part 5: modulation of the physicochemical profile of a set of potent and selective cannabinoid-2 receptor ligands through a bioisosteric approach.	ChemMedChem 20120501
Nonclassical biological activities of quinolone derivatives.	Journal of pharmacy & pharmaceutical sciences : a publication of the Canadian Society for Pharmaceutical Sciences, Societe canadienne des sciences pharmaceutiques 20120101
Synthesis and structure-activity relationship of 4-quinolone-3-carboxylic acid based inhibitors of glycogen synthase kinase-3β.	Bioorganic & medicinal chemistry letters 20111001
Investigations on the 4-quinolone-3-carboxylic acid motif. 4. Identification of new potent and selective ligands for the cannabinoid type 2 receptor with diverse substitution patterns and antihyperalgesic effects in mice.	Journal of medicinal chemistry 20110811
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Investigations on the 4-quinolone-3-carboxylic acid motif. 3. Synthesis, structure-affinity relationships, and pharmacological characterization of 6-substituted 4-quinolone-3-carboxamides as highly selective cannabinoid-2 receptor ligands.	Journal of medicinal chemistry 20100826
Tautomerism and magnesium chelation of HIV-1 integrase inhibitors: a theoretical study.	ChemMedChem 20100705
Dichloro-4-quinolinol-3-carboxylic acid: synthesis and antioxidant abilities to scavenge radicals and to protect methyl linoleate and DNA.	European journal of medicinal chemistry 20100501
Ethyl 4-(3-hydroxy-phen-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate.	Acta crystallographica. Section E, Structure reports online 20091101
The 4-quinolone-3-carboxylic acid motif as a multivalent scaffold in medicinal chemistry.	Current medicinal chemistry 20090101
Heterocycles [h]-fused onto 4-oxoquinoline-3-carboxylic acid, part VIII [1]. Convenient synthesis and antimicrobial properties of substituted hexahydro[1,4]diazepino[2,3-h]quinoline-9-carboxylic acid and its tetrahydroquino[7,8-b]benzodiazepine analog.	Molecules (Basel, Switzerland) 20081118
Investigations on the 4-quinolone-3-carboxylic acid motif. 1. Synthesis and structure-activity relationship of a class of human immunodeficiency virus type 1 integrase inhibitors.	Journal of medicinal chemistry 20080828
Investigations on the 4-quinolone-3-carboxylic acid motif. 2. Synthesis and structure-activity relationship of potent and selective cannabinoid-2 receptor agonists endowed with analgesic activity in vivo.	Journal of medicinal chemistry 20080828
Affinity of 3-acyl substituted 4-quinolones at the benzodiazepine site of GABA(A) receptors.	Bioorganic & medicinal chemistry 20080715
Heterocycles [h]fused onto 4-oxoquinoline-3-carboxylic acid, part IV. Convenient synthesis of substituted hexahydro [1,4]thiazepino[2,3-h]quinoline-9-carboxylic acid and its tetrahydroquino[7,8-b]benzothiazepine homolog.	Molecules (Basel, Switzerland) 20070727
Evaluation of 3-carboxy-4(1H)-quinolones as inhibitors of human protein kinase CK2.	Journal of medicinal chemistry 20061102
Synthesis and antibacterial activity of the 4-quinolone-3-carboxylic acid derivatives having a trifluoromethyl group as a novel N-1 substituent.	Journal of medicinal chemistry 20050505