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Molecule
Gatifloxacin
CAS: 112811-59-3 · C19H22FN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112811-59-3
- Molecular Formula
- C19H22FN3O4
- Molecular Mass
- 375.40 g/mol
Identifiers
CAS Registry Number
112811-59-3
SMILES
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChI Key
XUBOMFCQGDBHNK-UHFFFAOYSA-N
InChI
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
Names and Synonyms
- Gatifloxacin Common Name
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo- Synonym
- PD 135432 Synonym
- (±)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid Synonym
- BMS 206584-01 Synonym
- Gatifloxacin Synonym
- 1-Cyclopropyl-6-fluoro-8-methoxy-1,4-dihydro-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid Synonym
- Tequin Synonym
- Gatiflo Synonym
- Zymar Synonym
- Tymer Synonym
- Gatiquin Synonym
- Gaity Synonym
- Gatilox Synonym
- Gatispan Synonym
- G-Cebran Synonym
- Gatifloxin Synonym
- 1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-4-ium-1-yl)-4-oxoquinoline-3-carboxylate Synonym
- 1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methyl-piperazin-1-yl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid Synonym
- Zymaxid Synonym
- AM 1155 Synonym
- 1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.40 g/mol | CAS Common Chemistry |
| 375.40000000000015 g/mol | RDKit | |
| 375.4 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(OC)C(=C(F)C=C2C1=O)N3CCNC(C)C3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=XUBOMFCQGDBHNK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | Gatifloxacin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 83.80000000000001 Ų | RDKit |
| 83.8 Ų | RDKit | |
| 90.64 Ų | chempirical lib | |
| LogP | 1.9804 | RDKit |
| Molar Refractivity | 99.62600000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 375.15943440399997 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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140
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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 = 375.40 g/mol. Edit any field — others recompute live.
