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Molecule
Pazufloxacin
CAS: 127045-41-4 · C16H15FN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 127045-41-4
- Molecular Formula
- C16H15FN2O4
- Molecular Mass
- 318.30 g/mol
Identifiers
CAS Registry Number
127045-41-4
SMILES
C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI Key
XAGMUUZPGZWTRP-ZETCQYMHSA-N
InChI
InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1
Names and Synonyms
- Pazufloxacin Common Name
- 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 10-(1-aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (3S)- Synonym
- 7H-Pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid, 10-(1-aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-, (S)- Synonym
- (3S)-10-(1-Aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid Synonym
- T 3761 Synonym
- (-)-(3S)-10-(1-Aminocyclopropyl)-9-fluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid Synonym
- Pazufloxacin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 318.30 g/mol | CAS Common Chemistry |
| 318.30400000000003 g/mol | RDKit | |
| 318.304 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CN2C3=C(OCC2C)C(=C(F)C=C3C1=O)C4(N)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C16H15FN2O4/c1-7-6-23-14-11(16(18)2-3-16)10(17)4-8-12(14)19(7)5-9(13(8)20)15(21)22/h4-5,7H,2-3,6,18H2,1H3,(H,21,22)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XAGMUUZPGZWTRP-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 269-271.5 °C | CAS Common Chemistry |
| Name | Pazufloxacin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.55000000000001 Ų | RDKit |
| 94.55 Ų | RDKit | |
| 101.62 Ų | chempirical lib | |
| LogP | 1.7400000000000002 | RDKit |
| 1.74 | RDKit | |
| 1.89 | chempirical lib | |
| Molar Refractivity | 80.43070000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 318.10158518000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 318.30 g/mol. Edit any field — others recompute live.
