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Molecule
Sparfloxacin
CAS: 110871-86-8 · C19H22F2N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110871-86-8
- Molecular Formula
- C19H22F2N4O3
- Molecular Mass
- 392.41 g/mol
Identifiers
CAS Registry Number
110871-86-8
SMILES
C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
InChI Key
DZZWHBIBMUVIIW-DTORHVGONA-N
InChI
InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+
Names and Synonyms
- Sparfloxacin Common Name
- 3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-6,8-difluoro-1,4-dihydro-4-oxo-, rel- Synonym
- 3-Quinolinecarboxylic acid, 5-amino-1-cyclopropyl-7-(3,5-dimethyl-1-piperazinyl)-6,8-difluoro-1,4-dihydro-4-oxo-, cis- Synonym
- rel-5-Amino-1-cyclopropyl-7-[(3R,5S)-3,5-dimethyl-1-piperazinyl]-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid Synonym
- AT 4140 Synonym
- Sparfloxacin Synonym
- CI 978 Synonym
- PD 131501 Synonym
- CP 103826 Synonym
- Zagam Synonym
- Spara Synonym
- PD 1315-1 Synonym
- Sparcin Synonym
- Parox Synonym
- Salocin 120 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.41 g/mol | CAS Common Chemistry |
| 392.4060000000002 g/mol | RDKit | |
| 392.406 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(F)C(=C(F)C(N)=C2C1=O)N3CC(NC(C)C3)C)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1/C19H22F2N4O3/c1-8-5-24(6-9(2)23-8)17-13(20)15(22)12-16(14(17)21)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6,22H2,1-2H3,(H,27,28)/t8-,9+ | CAS Common Chemistry |
| InChI Key | InChIKey=DZZWHBIBMUVIIW-DTORHVGONA-N | CAS Common Chemistry |
| Melting Point | 266-269 °C (decomp) | CAS Common Chemistry |
| Name | Sparfloxacin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 100.59 Ų | RDKit |
| 107.43 Ų | chempirical lib | |
| LogP | 2.0816 | RDKit |
| Molar Refractivity | 102.03940000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 392.165997004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| 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 = 392.41 g/mol. Edit any field — others recompute live.
