Information
Delafloxacin Meglumine Delafloxacin (ABT-492, RX-3341, WQ-3034, Baxdela) meglumine is a broad-spectrum fluoroquinolone antibiotic against multiple pathogens.
| ALogP | -2.821 |
|---|---|
| HBD Count | 8 |
| Rotatable Bond | 9 |
| Canonical Smiles | CNCC(C(C(C(CO)O)O)O)O.C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)O |
|---|---|
| IUPAC Name | 1-(6-amino-3,5-difluoropyridin-2-yl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-3-carboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol |
| InChIKey | AHJGUEMIZPMAMR-WZTVWXICSA-N |
| INCHI | 1S/C18H12ClF3N4O4.C7H17NO5/c19-12-13-7(1-9(20)14(12)25-3-6(27)4-25)15(28)8(18(29)30)5-26(13)17-11(22)2-10(21)16(23)24-17;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2,5-6,27H,3-4H2,(H2,23,24)(H,29,30);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1 |
| Isomeric SMILES | CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)O |
| PubChem CID | 11578213 |
| Molecular Weight | 635.97 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Quinoline carboxylic acids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinoline carboxylic acids |
| Alternative Parents | Fluoroquinolones Hexoses Chloroquinolines Aminoquinolines and derivatives Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Dialkylarylamines Polyhalopyridines Aminopyridines and derivatives Benzenoids Aryl chlorides Imidolactams Aryl fluorides Vinylogous amides 1,3-aminoalcohols Heteroaromatic compounds 1,2-aminoalcohols Secondary alcohols Azetidines Amino acids Polyols Azacyclic compounds Dialkylamines Carboxylic acids Organic oxides Organochlorides Hydrocarbon derivatives Primary alcohols Primary amines Organofluorides |
| Molecular Framework | Not available |
| Substituents | Quinoline-3-carboxylic acid - Hexose monosaccharide - Fluoroquinolone - Dihydroquinolone - Haloquinoline - Aminoquinoline - Chloroquinoline - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Polyhalopyridine - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyridine - Monosaccharide - Aryl halide - Aryl fluoride - Pyridine - Imidolactam - Aryl chloride - Benzenoid - Heteroaromatic compound - 1,3-aminoalcohol - Vinylogous amide - Amino acid or derivatives - Amino acid - Secondary alcohol - Azetidine - 1,2-aminoalcohol - Tertiary amine - Azacycle - Secondary amine - Polyol - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Organic oxide - Amine - Alcohol - Primary alcohol - Primary amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. |
| External Descriptors | Not available |
| DMSO(mg / mL) Max Solubility | 100 |
|---|---|
| DMSO(mM) Max Solubility | 157.240121389374 |
| Water(mg / mL) Max Solubility | 100 |
| Water(mM) Max Solubility | 157.240121389374 |
| Molecular Weight | 636.000 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 17 |
| Rotatable Bond Count | 9 |
| Exact Mass | 635.161 Da |
| Monoisotopic Mass | 635.161 Da |
| Topological Polar Surface Area | 233.000 Ų |
| Heavy Atom Count | 43 |
| Formal Charge | 0 |
| Complexity | 889.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 4 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
