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Molecule
1,8-Naphthyridine-3-Carboxylic Acid, 7-(3-Amino-1-Pyrrolidinyl)-1-(2,4-Difluorophenyl)-6-Fluoro-1,4-Dihydro-4-Oxo-, 4-Methylbenzenesulfonate (1:1)
CAS: 115964-29-9 · C26H23F3N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 115964-29-9
- Molecular Formula
- C26H23F3N4O6S
- Molecular Mass
- 576.55 g/mol
Identifiers
CAS Registry Number
115964-29-9
SMILES
Cc1ccc(S(=O)(=O)O)cc1.NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChI Key
CSSQVOKOWWIUCX-UHFFFAOYSA-N
InChI
InChI=1S/C19H15F3N4O3.C7H8O3S/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10)
Names and Synonyms
- 1,8-Naphthyridine-3-Carboxylic Acid, 7-(3-Amino-1-Pyrrolidinyl)-1-(2,4-Difluorophenyl)-6-Fluoro-1,4-Dihydro-4-Oxo-, 4-Methylbenzenesulfonate (1:1) Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, 4-methylbenzenesulfonate (1:1) Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, mono(4-methylbenzenesulfonate) Synonym
- T 3262 Synonym
- A 64730 Synonym
- Tosufloxacin tosylate Synonym
- Tosuxacin Synonym
- Ozex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 576.55 g/mol | CAS Common Chemistry |
| 576.5530000000002 g/mol | RDKit | |
| 576.553 g/mol | RDKit | |
| 576.546 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN(C2=NC(=C(F)C=C2C1=O)N3CCC(N)C3)C4=CC=C(F)C=C4F.O=S(=O)(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H15F3N4O3.C7H8O3S/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29);2-5H,1H3,(H,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=CSSQVOKOWWIUCX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,8-Naphthyridine-3-carboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-, 4-methylbenzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 155.82 Ų | RDKit |
| LogP | 3.2803200000000015 | RDKit |
| 3.2803 | RDKit | |
| 3.59 | chempirical lib | |
| Molar Refractivity | 139.97229999999993 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1923 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 576.1290401159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 576.55 g/mol. Edit any field — others recompute live.
