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Molecule
Tosufloxacin
CAS: 108138-46-1 · C19H15F3N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108138-46-1
- Molecular Formula
- C19H15F3N4O3
- Molecular Mass
- 404.35 g/mol
Identifiers
CAS Registry Number
108138-46-1
SMILES
NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
InChI Key
WUWFMDMBOJLQIV-UHFFFAOYSA-N
InChI
InChI=1S/C19H15F3N4O3/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/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)
Names and Synonyms
- Tosufloxacin Synonym
- 1,8-Naphthyridine-3-carboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo- Synonym
- 7-(3-Amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid Synonym
- A 61827 Synonym
- A 67107 Synonym
- Tosufloxacin Synonym
- Abbott 61827 Synonym
- Tosulfloxacin Synonym
- 1-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro-7-(3-aminopyrrolidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid Synonym
- dl-Tosufloxacin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.35 g/mol | CAS Common Chemistry |
| 404.34800000000007 g/mol | RDKit | |
| 404.348 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=NC(=C(F)C=C2C1=O)N3CCC(N)C3)C4=CC=C(F)C=C4F | CAS Common Chemistry |
| InChI | InChI=1S/C19H15F3N4O3/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/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=WUWFMDMBOJLQIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tosufloxacin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.44999999999999 Ų | RDKit |
| 101.45 Ų | RDKit | |
| 107.76 Ų | chempirical lib | |
| LogP | 2.0385999999999997 | RDKit |
| 2.0386 | RDKit | |
| 2.2 | chempirical lib | |
| Molar Refractivity | 98.97870000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 404.10962500000005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 404.35 g/mol. Edit any field — others recompute live.
