Back to Search
Tosufloxacin
CAS: 100490-36-6 | C19H15F3N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100490-36-6
Molecular Formula:
C19H15F3N4O3
Molecular Mass:
404.35 g/mol
Names and Synonyms:
Tosufloxacin
1,8-Naphthyridine-3-carboxylic acid, 7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-
7-(3-Amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acid
A 61827
A 67107
Tosufloxacin
Abbott 61827
Tosulfloxacin
1-(2,4-Difluorophenyl)-6-fluoro-1,4-dihydro-7-(3-aminopyrrolidin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
dl-Tosufloxacin
Identifiers:
SMILES:
NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 404.35 g/mol | CAS Common Chemistry |
| 404.34800000000007 g/mol | RDKit | |
| 404.10962500000005 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 101.44999999999999 Ų | RDKit |
| LogP | 2.0385999999999997 | RDKit |
| Molar Refractivity | 98.97870000000002 | RDKit |
