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Molecule
Sarafloxacin Hydrochloride
CAS: 91296-87-6 · C20H18ClF2N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 91296-87-6
- Molecular Formula
- C20H18ClF2N3O3
- Molecular Mass
- 421.83 g/mol
Identifiers
CAS Registry Number
91296-87-6
SMILES
Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChI Key
KNWODGJQLCISLC-UHFFFAOYSA-N
InChI
InChI=1S/C20H17F2N3O3.ClH/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);1H
Names and Synonyms
- Sarafloxacin Hydrochloride Synonym
- 3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, hydrochloride (1:1) Synonym
- 3-Quinolinecarboxylic acid, 6-fluoro-1-(4-fluorophenyl)-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, monohydrochloride Synonym
- Sarafloxacin hydrochloride Synonym
- Sarafin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 421.83 g/mol | CAS Common Chemistry |
| 421.83100000000024 g/mol | RDKit | |
| 421.831 g/mol | RDKit | |
| 421.828 g/mol | chempirical lib | |
| Canonical SMILES | Cl.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.ClH/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);1H | CAS Common Chemistry |
| InChI Key | InChIKey=KNWODGJQLCISLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >275 °C | CAS Common Chemistry |
| Name | Sarafloxacin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 74.57 Ų | RDKit |
| 81.41 Ų | chempirical lib | |
| LogP | 2.7985000000000007 | RDKit |
| 2.7985 | RDKit | |
| Molar Refractivity | 108.75100000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 421.100475556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 421.83 g/mol. Edit any field — others recompute live.
