Back to Search
Sparfloxacin
CAS: 110871-86-8 | C19H22F2N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110871-86-8
Molecular Formula:
C19H22F2N4O3
Molecular Mass:
392.41 g/mol
Names and Synonyms:
Sparfloxacin
3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-6,8-difluoro-1,4-dihydro-4-oxo-, rel-
3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-, cis-
rel-5-Amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
AT 4140
Sparfloxacin
CI 978
PD 131501
CP 103826
Zagam
Spara
PD 1315-1
Sparcin
Parox
Salocin 120
Identifiers:
SMILES:
C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChI:
InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+
Key Properties
Melting Point
266-269 °C (decomp)
CAS Common Chemistry
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 | 392.41 g/mol | CAS Common Chemistry |
| 392.4060000000002 g/mol | RDKit | |
| 392.165997004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(F)C(=C(F)C(N)=C2C1=O)N3CC(NC(C)C3)C)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+ | CAS Common Chemistry |
| InChI Key | InChIKey=DZZWHBIBMUVIIW-DTORHVGONA-N | CAS Common Chemistry |
| Melting Point | 266-269 °C (decomp) | CAS Common Chemistry |
| Name | Sparfloxacin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.59 Ų | RDKit |
| LogP | 2.0816 | RDKit |
| Molar Refractivity | 102.03940000000004 | RDKit |
