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Molecule
Pefloxacin Mesylate
CAS: 70458-95-6 · C18H24FN3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70458-95-6
- Molecular Formula
- C18H24FN3O6S
- Molecular Mass
- 429.47 g/mol
Identifiers
CAS Registry Number
70458-95-6
SMILES
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.CS(=O)(=O)O
InChI Key
HQQSBEDKMRHYME-UHFFFAOYSA-N
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)
Names and Synonyms
- Pefloxacin Mesylate Common Name
- 3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, methanesulfonate (1:1) Synonym
- 3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, monomethanesulfonate Synonym
- Pefloxacin mesylate Synonym
- Pefloxacin methanesulfonate Synonym
- 41-982RP Synonym
- Peflacin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.47 g/mol | CAS Common Chemistry |
| 429.47000000000014 g/mol | RDKit | |
| 429.463 g/mol | chempirical lib | |
| 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.14999999999999 Ų | RDKit |
| 120.15 Ų | RDKit | |
| LogP | 1.1145000000000003 | RDKit |
| 1.1145 | RDKit | |
| Molar Refractivity | 107.98190000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 429.13698470799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 429.47 g/mol. Edit any field — others recompute live.
