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Gatifloxacin Sesquihydrate
CAS: 180200-66-2 | C19H24FN3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
180200-66-2
Molecular Formula:
C19H24FN3O5
Molecular Mass:
393.42 g/mol
Names and Synonyms:
Gatifloxacin Sesquihydrate
3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-, hydrate (2:3)
(±)-1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid, sesquihydrate
Gatifloxacin sesquihydrate
1-Cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid sesquihydrate
Identifiers:
SMILES:
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.O
InChI:
InChI=1S/C19H22FN3O4.H2O/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);1H2
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 | 393.42 g/mol | CAS Common Chemistry |
| 393.4150000000002 g/mol | RDKit | |
| 393.16999908799994 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(OC)C(=C(F)C=C2C1=O)N3CCNC(C)C3)C4CC4.O | CAS Common Chemistry |
| InChI | InChI=1S/C19H22FN3O4.H2O/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);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IJOOSVJZBQQMBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Gatifloxacin sesquihydrate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 115.30000000000001 Ų | RDKit |
| LogP | 1.1556999999999997 | RDKit |
| Molar Refractivity | 103.23980000000003 | RDKit |
