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Molecule
Nadifloxacin
CAS: 124858-35-1 · C19H21FN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 124858-35-1
- Molecular Formula
- C19H21FN2O4
- Molecular Mass
- 360.39 g/mol
Identifiers
CAS Registry Number
124858-35-1
SMILES
CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI Key
JYJTVFIEFKZWCJ-UHFFFAOYSA-N
InChI
InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26)
Names and Synonyms
- Nadifloxacin Common Name
- 1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo- Synonym
- 1H,5H-Benzo[ij]quinolizine-2-carboxylic acid, 9-fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-, (±)- Synonym
- 9-Fluoro-6,7-dihydro-8-(4-hydroxy-1-piperidinyl)-5-methyl-1-oxo-1H,5H-benzo[ij]quinolizine-2-carboxylic acid Synonym
- OPC 7251 Synonym
- Nadifloxacin Synonym
- Jinofloxacin Synonym
- Nadixa Synonym
- 9-Fluoro-8-(4-hydroxypiperidin-1-yl)-5-methyl-1-oxo-6,7-dihydro-1H,5H-pyrido[3,2,1-ij]quinoline-2-carboxylic acid Synonym
- Nadibact Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.39 g/mol | CAS Common Chemistry |
| 360.3850000000001 g/mol | RDKit | |
| 360.385 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN2C=3C(=CC(F)=C(C3CCC2C)N4CCC(O)CC4)C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C19H21FN2O4/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21/h8-11,23H,2-7H2,1H3,(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=JYJTVFIEFKZWCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 245-247 °C (decomp) | CAS Common Chemistry |
| Name | Nadifloxacin | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.77000000000001 Ų | RDKit |
| 82.77 Ų | RDKit | |
| 89.61 Ų | chempirical lib | |
| LogP | 2.3071 | RDKit |
| Molar Refractivity | 95.61110000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 360.148535372 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.
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MW = 360.39 g/mol. Edit any field — others recompute live.
