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Molecule
Pefloxacin
CAS: 70458-92-3 · C17H20FN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70458-92-3
- Molecular Formula
- C17H20FN3O3
- Molecular Mass
- 333.36 g/mol
Identifiers
CAS Registry Number
70458-92-3
SMILES
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChI Key
FHFYDNQZQSQIAI-UHFFFAOYSA-N
InChI
InChI=1S/C17H20FN3O3/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/h8-10H,3-7H2,1-2H3,(H,23,24)
Names and Synonyms
- Pefloxacin Common Name
- 3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo- Synonym
- 1-Ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid Synonym
- 1584RB Synonym
- Pefloxacine Synonym
- Pefloxacin Synonym
- AM 725 Synonym
- Peflacine Synonym
- N′-Methylnorfloxacin Synonym
- Abaktal Synonym
- Abactal Synonym
- 1589RB Synonym
- EU 5306 Synonym
- Pelox Synonym
- Perti Synonym
- Pefbid Synonym
- Globacin Synonym
- Perflacin Synonym
- 1-Ethyl-6-fluoro-7-(4-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.36 g/mol | CAS Common Chemistry |
| 333.36300000000006 g/mol | RDKit | |
| 333.363 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CCN(C)CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H20FN3O3/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/h8-10H,3-7H2,1-2H3,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=FHFYDNQZQSQIAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 271 °C (decomp) | CAS Common Chemistry |
| Name | Pefloxacin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.78 Ų | RDKit |
| LogP | 1.6105000000000003 | RDKit |
| 1.6105 | RDKit | |
| Molar Refractivity | 90.50930000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 333.14886972 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 = 333.36 g/mol. Edit any field — others recompute live.
