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Molecule
Grepafloxacin
CAS: 119914-60-2 · C19H22FN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119914-60-2
- Molecular Formula
- C19H22FN3O3
- Molecular Mass
- 359.40 g/mol
Identifiers
CAS Registry Number
119914-60-2
SMILES
Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
InChI Key
AIJTTZAVMXIJGM-UHFFFAOYSA-N
InChI
InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26)
Names and Synonyms
- Grepafloxacin Common Name
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo- Synonym
- 1-Cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid Synonym
- Grepafloxacin Synonym
- Tomefloxacin Synonym
- 1-Cyclopropyl-6-fluoro-7-(3-methyl-1-piperazinyl)-5-methyl-1,4-dihydro-4-oxoquinoline-3-carboxylic acid Synonym
- dl-Grepafloxacin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 359.40 g/mol | CAS Common Chemistry |
| 359.4010000000001 g/mol | RDKit | |
| 359.401 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=CC(=C(F)C(=C2C1=O)C)N3CCNC(C)C3)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22FN3O3/c1-10-8-22(6-5-21-10)15-7-14-16(11(2)17(15)20)18(24)13(19(25)26)9-23(14)12-3-4-12/h7,9-10,12,21H,3-6,8H2,1-2H3,(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=AIJTTZAVMXIJGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-192 °C | CAS Common Chemistry |
| Name | Grepafloxacin | 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 | 74.57 Ų | RDKit |
| 81.41 Ų | chempirical lib | |
| LogP | 2.28022 | RDKit |
| 2.2802 | RDKit | |
| Molar Refractivity | 97.81100000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 359.164519784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 359.40 g/mol. Edit any field — others recompute live.
