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Sarafloxacin
CAS: 98105-99-8 | C20H17F2N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98105-99-8
Molecular Formula:
C20H17F2N3O3
Molecular Mass:
385.37 g/mol
Names and Synonyms:
Sarafloxacin
3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-
6-Fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid
A 56620
Sarafloxacin
PD 121960
Identifiers:
SMILES:
O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChI:
InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)
Key Properties
Melting Point
282-285 °C @ Solvent: Chloroform, Ethanol
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 | 385.37 g/mol | CAS Common Chemistry |
| 385.3700000000002 g/mol | RDKit | |
| 385.123797844 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC=C(F)C=C2)C3=CC(=C(F)C=C3C1=O)N4CCNCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) | CAS Common Chemistry |
| InChI Key | InChIKey=XBHBWNFJWIASRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 282-285 °C @ Solvent: Chloroform, Ethanol | CAS Common Chemistry |
| Name | Sarafloxacin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.57 Ų | RDKit |
| LogP | 2.3767000000000005 | RDKit |
| Molar Refractivity | 101.50300000000007 | RDKit |
