4-Oxo-1,4-dihydroquinoline-3-carboxylic Acid - CAS 13721-01-2
Catalog: |
BB008525 |
Product Name: |
4-Oxo-1,4-dihydroquinoline-3-carboxylic Acid |
CAS: |
13721-01-2 |
Synonyms: |
4-oxo-1H-quinoline-3-carboxylic acid; 4-oxo-1H-quinoline-3-carboxylic acid |
IUPAC Name: | 4-oxo-1H-quinoline-3-carboxylic acid |
Description: | 4-Oxo-1,4-dihydroquinoline-3-carboxylic Acid (CAS# 13721-01-2) is a novel HIV-1 integrase strand transfer inhibitor. |
Molecular Weight: | 189.17 |
Molecular Formula: | C10H7NO3 |
Canonical SMILES: | C1=CC=C2C(=C1)C(=O)C(=CN2)C(=O)O |
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 |
Boiling Point: | 358.4 °C at 760 mmHg |
Density: | 1.429 g/cm3 |
Storage: | Sealed in dry, Room Temperature |
LogP: | 1.22630 |
GHS Hazard Statement: | H302 (33.33%): 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 |
Publication Number | Title | Priority Date |
WO-2021067967-A1 | Preparation of pyrazolo[3,4-b]pyridines as antimalarials | 20191004 |
US-2021009556-A1 | Compound for treating cystic fibrosis | 20190712 |
WO-2021011327-A1 | Compound for treating cystic fibrosis | 20190712 |
WO-2020242935-A1 | Methods of treatment for cystic fibrosis | 20190529 |
WO-2020163816-A1 | Quinolin-4-one and 4(1h)-cinnolinone compounds and methods of using same | 20190208 |
PMID | Publication Date | Title | Journal |
22383251 | 20120501 | 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 |
22365088 | 20120101 | 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 |
21873061 | 20111001 | Synthesis and structure-activity relationship of 4-quinolone-3-carboxylic acid based inhibitors of glycogen synthase kinase-3β | Bioorganic & medicinal chemistry letters |
21702498 | 20110811 | 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 |
20718492 | 20100826 | 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 |
Complexity: | 309 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 189.042593085 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 189.042593085 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 66.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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