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Sitafloxacin
CAS: 127254-12-0 | C19H18ClF2N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127254-12-0
Molecular Formula:
C19H18ClF2N3O3
Molecular Mass:
409.82 g/mol
Names and Synonyms:
Sitafloxacin
3-Quinolinecarboxylic acid, 7-[(7S)-7-amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-
3-Quinolinecarboxylic acid, 7-(7-amino-5-azaspiro[2.4]hept-5-yl)-8-chloro-6-fluoro-1-(2-fluorocyclopropyl)-1,4-dihydro-4-oxo-, [1R-[1α(S*),2α]]-
5-Azaspiro[2.4]heptane, 3-quinolinecarboxylic acid deriv.
7-[(7S)-7-Amino-5-azaspiro[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
DU 6859
DU 6859a
Sitafloxacin
Gracevit
Identifiers:
SMILES:
N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2
InChI:
InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1
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 | 409.82 g/mol | CAS Common Chemistry |
| 409.8200000000002 g/mol | RDKit | |
| 409.100475556 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN(C2=C(Cl)C(=C(F)C=C2C1=O)N3CC(N)C4(C3)CC4)C5CC5F | CAS Common Chemistry |
| InChI | InChI=1S/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PNUZDKCDAWUEGK-CYZMBNFOSA-N | CAS Common Chemistry |
| Name | Sitafloxacin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 88.56 Ų | RDKit |
| LogP | 2.7026000000000012 | RDKit |
| Molar Refractivity | 100.54070000000003 | RDKit |
