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Grepafloxacin
CAS: 119914-60-2 | C19H22FN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119914-60-2
Molecular Formula:
C19H22FN3O3
Molecular Mass:
359.40 g/mol
Names and Synonyms:
Grepafloxacin
3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-
1-Cyclopropyl-6-fluoro-1,4-dihydro-5-methyl-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid
Grepafloxacin
Tomefloxacin
1-Cyclopropyl-6-fluoro-7-(3-methyl-1-piperazinyl)-5-methyl-1,4-dihydro-4-oxoquinoline-3-carboxylic acid
dl-Grepafloxacin
Identifiers:
SMILES:
Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
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)
Key Properties
Melting Point
189-192 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 359.40 g/mol | CAS Common Chemistry |
| 359.4010000000001 g/mol | RDKit | |
| 359.164519784 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 |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.57 Ų | RDKit |
| LogP | 2.28022 | RDKit |
| Molar Refractivity | 97.81100000000004 | RDKit |
