Back to Search
Ciclopirox Olamine
CAS: 41621-49-2 | C14H24N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41621-49-2
Molecular Formula:
C14H24N2O3
Molecular Mass:
268.36 g/mol
Names and Synonyms:
Ciclopirox Olamine
Mycoster
Loprox
Batrafen
2(1H)-Pyridinone, 6-cyclohexyl-1-hydroxy-4-methyl-, compd. with 2-aminoethanol (1:1)
Brumixol
Micoxolamina
Terit
Ciclochem
NSC 336278
Ciclopirox ethanolamine (1:1)
Sebiprox
Fungowas
Selergo
Ethanol, 2-amino-, compd. with 6-cyclohexyl-1-hydroxy-4-methyl-2(1H)-pyridinone (1:1)
HOE 296
1-Hydroxy-4-methyl-6-cyclohexyl-2-pyridinone ethanolamine salt
Ciclopirox olamine
Identifiers:
SMILES:
Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
InChI:
InChI=1S/C12H17NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;4H,1-3H2
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 | 268.36 g/mol | CAS Common Chemistry |
| 268.35699999999997 g/mol | RDKit | |
| 268.178692628 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(C=C(N1O)C2CCCCC2)C.OCCN | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO2.C2H7NO/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10;3-1-2-4/h7-8,10,15H,2-6H2,1H3;4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MBRHNTMUYWQHMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ciclopirox olamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.48 Ų | RDKit |
| LogP | 1.3791199999999995 | RDKit |
| Molar Refractivity | 74.58970000000002 | RDKit |
