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Molecule
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)-, Methanesulfonate (1:1)
CAS: 163680-77-1 · C17H19FN2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 163680-77-1
- Molecular Formula
- C17H19FN2O7S
- Molecular Mass
- 414.41 g/mol
Identifiers
CAS Registry Number
163680-77-1
SMILES
CS(=O)(=O)O.C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChI Key
UDHGFPATQWQARM-FJXQXJEOSA-N
InChI
InChI=1S/C16H15FN2O4.CH4O3S/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;1-5(2,3)4/h4-5,7H,2-3,6,18H2,1H3,(H,21,22);1H3,(H,2,3,4)/t7-;/m0./s1
Names and Synonyms
- 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)-, Methanesulfonate (1:1) 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-, (3S)-, methanesulfonate (1:1) 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)-, monomethanesulfonate 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-, (3S)-, monomethanesulfonate Synonym
- T 3762 Synonym
- Pazufloxacin mesilate Synonym
- Pazufloxacin methanesulfonate Synonym
- Pasil Synonym
- Pazucross Synonym
- Pazufloxacin mesylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.41 g/mol | CAS Common Chemistry |
| 414.4110000000001 g/mol | RDKit | |
| 414.411 g/mol | RDKit | |
| 414.404 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CN2C3=C(OCC2C)C(=C(F)C=C3C1=O)C4(N)CC4.O=S(=O)(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H15FN2O4.CH4O3S/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;1-5(2,3)4/h4-5,7H,2-3,6,18H2,1H3,(H,21,22);1H3,(H,2,3,4)/t7-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UDHGFPATQWQARM-FJXQXJEOSA-N | CAS Common Chemistry |
| Melting Point | 258-259 °C (decomp) | CAS Common Chemistry |
| 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)-, methanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 148.92 Ų | RDKit |
| LogP | 1.2439999999999996 | RDKit |
| 1.244 | RDKit | |
| Molar Refractivity | 97.90330000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4118 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 414.089700168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 414.41 g/mol. Edit any field — others recompute live.
