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Ciclopirox
CAS: 29342-05-0 | C12H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29342-05-0
Molecular Formula:
C12H17NO2
Molecular Mass:
207.27 g/mol
Names and Synonyms:
Ciclopirox
2(1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl-
2(1H)-Pyridone, 6-cyclohexyl-1-hydroxy-4-methyl-
6-Cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone
Ciclopirox
HOE 296b
Penlac
1-Hydroxy-4-methyl-6-cyclohexyl-2-pyridinone
Ciclopoli
Identifiers:
SMILES:
Cc1cc(C2CCCCC2)n(O)c(=O)c1
InChI:
InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
Key Properties
Melting Point
144 °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 | 207.27 g/mol | CAS Common Chemistry |
| 207.273 g/mol | RDKit | |
| 207.125928784 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C=C(N1O)C2CCCCC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SCKYRAXSEDYPSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | Ciclopirox | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.230000000000004 Ų | RDKit |
| LogP | 2.4417199999999992 | RDKit |
| Molar Refractivity | 58.44950000000003 | RDKit |
