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Molecule
Lomefloxacin Hydrochloride
CAS: 98079-52-8 · C17H20ClF2N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98079-52-8
- Molecular Formula
- C17H20ClF2N3O3
- Molecular Mass
- 387.81 g/mol
Identifiers
CAS Registry Number
98079-52-8
SMILES
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl
InChI Key
KXEBLAPZMOQCKO-UHFFFAOYSA-N
InChI
InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H
Names and Synonyms
- Lomefloxacin Hydrochloride Common Name
- 3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-, hydrochloride (1:1) Synonym
- 3-Quinolinecarboxylic acid, 1-ethyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-, monohydrochloride Synonym
- NY 198 Synonym
- SC 47111 Synonym
- Lomefloxacin hydrochloride Synonym
- Bareon Synonym
- Mazaquin Synonym
- Chimono Synonym
- Maxaquin Synonym
- Lomebact Synonym
- Uniquin Synonym
- Lomef 400 Synonym
- Lomflox Synonym
- Lomitas Synonym
- Lomoxin Synonym
- Orchacin Synonym
- Alkaflox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 387.81 g/mol | CAS Common Chemistry |
| 387.814 g/mol | RDKit | |
| 387.811 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C1=CN(C2=C(F)C(=C(F)C=C2C1=O)N3CCNC(C)C3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H19F2N3O3.ClH/c1-3-21-8-11(17(24)25)16(23)10-6-12(18)15(13(19)14(10)21)22-5-4-20-9(2)7-22;/h6,8-9,20H,3-5,7H2,1-2H3,(H,24,25);1H | CAS Common Chemistry |
| InChI Key | InChIKey=KXEBLAPZMOQCKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 290-300 °C (decomp) | CAS Common Chemistry |
| Name | Lomefloxacin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.57000000000001 Ų | RDKit |
| 74.57 Ų | RDKit | |
| 81.41 Ų | chempirical lib | |
| LogP | 2.2177000000000002 | RDKit |
| 2.2177 | RDKit | |
| Molar Refractivity | 97.68300000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 387.11612562 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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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 = 387.81 g/mol. Edit any field — others recompute live.
