Back to Search
Molecule
7H-Pyrido[1,2,3-De]-1,4-Benzothiazine-6-Carboxylic Acid, 9-Fluoro-2,3-Dihydro-10-(4-Methyl-1-Piperazinyl)-7-Oxo-, Hydrochloride (1:1)
CAS: 106017-08-7 · C17H19ClFN3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106017-08-7
- Molecular Formula
- C17H19ClFN3O3S
- Molecular Mass
- 399.87 g/mol
Identifiers
CAS Registry Number
106017-08-7
SMILES
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1.Cl
InChI Key
LPQOADBMXVRBNX-UHFFFAOYSA-N
InChI
InChI=1S/C17H18FN3O3S.ClH/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24;/h8-9H,2-7H2,1H3,(H,23,24);1H
Names and Synonyms
- 7H-Pyrido[1,2,3-De]-1,4-Benzothiazine-6-Carboxylic Acid, 9-Fluoro-2,3-Dihydro-10-(4-Methyl-1-Piperazinyl)-7-Oxo-, Hydrochloride (1:1) Synonym
- 7H-Pyrido[1,2,3-de]-1,4-benzothiazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-, hydrochloride (1:1) Synonym
- 7H-Pyrido[1,2,3-de]-1,4-benzothiazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-, monohydrochloride Synonym
- Rufloxacin hydrochloride Synonym
- ISF 09334 Synonym
- Qari Synonym
- Monos Synonym
- Tebraxin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.87 g/mol | CAS Common Chemistry |
| 399.87500000000017 g/mol | RDKit | |
| 399.875 g/mol | RDKit | |
| 399.865 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1=CN2C3=C(SCC2)C(=C(F)C=C3C1=O)N4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18FN3O3S.ClH/c1-19-2-4-20(5-3-19)14-12(18)8-10-13-16(14)25-7-6-21(13)9-11(15(10)22)17(23)24;/h8-9H,2-7H2,1H3,(H,23,24);1H | CAS Common Chemistry |
| InChI Key | InChIKey=LPQOADBMXVRBNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 322-324 °C | CAS Common Chemistry |
| Name | 7H-Pyrido[1,2,3-de]-1,4-benzothiazine-6-carboxylic acid, 9-fluoro-2,3-dihydro-10-(4-methyl-1-piperazinyl)-7-oxo-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.78 Ų | RDKit |
| LogP | 2.1181000000000005 | RDKit |
| 2.1181 | RDKit | |
| Molar Refractivity | 102.80730000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 399.08196836800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 399.87 g/mol. Edit any field — others recompute live.
