Back to Search
Pefloxacin Mesylate
CAS: 70458-95-6 | C18H24FN3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70458-95-6
Molecular Formula:
C18H24FN3O6S
Molecular Mass:
429.47 g/mol
Names and Synonyms:
Pefloxacin Mesylate
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, methanesulfonate (1:1)
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, monomethanesulfonate
Pefloxacin mesylate
Pefloxacin methanesulfonate
41-982RP
Peflacin
Identifiers:
SMILES:
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.CS(=O)(=O)O
InChI:
InChI=1S/C17H20FN3O3.CH4O3S/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4)
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 | 429.47 g/mol | CAS Common Chemistry |
| 429.47000000000014 g/mol | RDKit | |
| 429.13698470799994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CCN(C)CC3)CC.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20FN3O3.CH4O3S/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=HQQSBEDKMRHYME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pefloxacin mesylate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.14999999999999 Ų | RDKit |
| LogP | 1.1145000000000003 | RDKit |
| Molar Refractivity | 107.98190000000005 | RDKit |
