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Ciprofloxacin Hydrochloride Monohydrate
CAS: 86393-32-0 | C17H21ClFN3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86393-32-0
Molecular Formula:
C17H21ClFN3O4
Molecular Mass:
385.82 g/mol
Names and Synonyms:
Ciprofloxacin Hydrochloride Monohydrate
3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, hydrochloride, hydrate (1:1:1)
3-Quinolinecarboxylic acid, 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, monohydrochloride, monohydrate
Ciprofloxacin hydrochloride monohydrate
Identifiers:
SMILES:
Cl.O.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChI:
InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2
Key Properties
Melting Point
318-320 °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 | 385.82 g/mol | CAS Common Chemistry |
| 385.82300000000015 g/mol | RDKit | |
| 385.120462052 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(O)C1=CN(C2=CC(=C(F)C=C2C1=O)N3CCNCC3)C4CC4.O | CAS Common Chemistry |
| InChI | InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ARPUHYJMCVWYCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 318-320 °C | CAS Common Chemistry |
| Name | Ciprofloxacin hydrochloride monohydrate | 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 | 106.07 Ų | RDKit |
| LogP | 1.1804 | RDKit |
| Molar Refractivity | 99.34080000000004 | RDKit |
