for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 5.7 |
|---|
| Canonical Smiles | OC(COC1CN(C1)C2C(Cl)=C3C(=CC=2F)C(=O)C(C(O)=O)=CN3C4C(F)=CC(F)=C(N)N=4)CNC5C(Cl)=C6N(C=C(C(O)=O)C(=O)C6=CC=5F)C7C(F)=CC(F)=C(N)N=7 |
|---|---|
| IUPAC Name | 1-(6-amino-3,5-difluoropyridin-2-yl)-7-[[3-[1-[1-(6-amino-3,5-difluoropyridin-2-yl)-3-carboxy-8-chloro-6-fluoro-4-oxoquinolin-7-yl]azetidin-3-yl]oxy-2-hydroxypropyl]amino]-8-chloro-6-fluoro-4-oxoquinoline-3-carboxylic acid |
| InChIKey | COUGBHJOXUJZMT-UHFFFAOYSA-N |
| INCHI | 1S/C36H24Cl2F6N8O8/c37-23-25(17(39)1-13-26(23)51(8-15(29(13)54)35(56)57)33-21(43)3-19(41)31(45)48-33)47-5-11(53)10-60-12-6-50(7-12)28-18(40)2-14-27(24(28)38)52(9-16(30(14)55)36(58)59)34-22(44)4-20(42)32(46)49-34/h1-4,8-9,11-12,47,53H,5-7,10H2,(H2,45,48)(H2,46,49)(H,56,57)(H,58,59) |
| Isomeric SMILES | C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)OCC(CNC5=C(C=C6C(=C5Cl)N(C=C(C6=O)C(=O)O)C7=C(C=C(C(=N7)N)F)F)F)O |
| PubChem CID | 88552344 |
| Molecular Weight | 881.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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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 Aminoquinolines and derivatives Chloroquinolines Hydroquinolones Hydroquinolines Pyridinecarboxylic acids Dialkylarylamines Polyhalopyridines Secondary alkylarylamines Aminopyridines and derivatives Dicarboxylic acids and derivatives Primary aromatic amines Imidolactams Benzenoids Aryl fluorides Aryl chlorides Vinylogous amides Heteroaromatic compounds 1,2-aminoalcohols Amino acids Secondary alcohols Azetidines Azacyclic compounds Carboxylic acids Dialkyl ethers Organopnictogen compounds Organochlorides Organofluorides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinoline-3-carboxylic acid - Fluoroquinolone - Aminoquinoline - Haloquinoline - Dihydroquinolone - Chloroquinoline - Dihydroquinoline - Pyridine carboxylic acid or derivatives - Pyridine carboxylic acid - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Polyhalopyridine - Secondary aliphatic/aromatic amine - Aminopyridine - Aryl halide - Imidolactam - Benzenoid - Primary aromatic amine - Pyridine - Aryl fluoride - Aryl chloride - Dicarboxylic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Tertiary amine - Secondary alcohol - Amino acid or derivatives - Amino acid - Azetidine - 1,2-aminoalcohol - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Azacycle - Ether - Dialkyl ether - Primary amine - Hydrocarbon derivative - Alcohol - Organohalogen compound - Organochloride - Organofluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Amine - Organooxygen 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 |
| Molecular Weight | 881.500 g/mol |
|---|---|
| XLogP3 | 5.700 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 22 |
| Rotatable Bond Count | 11 |
| Exact Mass | 880.1 Da |
| Monoisotopic Mass | 880.1 Da |
| Topological Polar Surface Area | 238.000 Ų |
| Heavy Atom Count | 60 |
| Formal Charge | 0 |
| Complexity | 1740.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![1-(6-amino-3,5-difluoro-2-pyridyl)-7-[[3-[1-[1-(6-amino-3,5-difluoro-2-pyridyl)-3-carboxy-8-chloro-6-fluoro-4-oxo-7-quinolyl]azetidin-3-yl]oxy-2-hydroxy-propyl]amino]-8-chloro-6-fluoro-4-oxo-quinoline-3-carboxylic acid - CAS No(1093185-35-3) by Aladdin S](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/A/6/A669866.jpg)