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Miconazole Nitrate
CAS: 22832-87-7 | C18H15Cl4N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22832-87-7
Molecular Formula:
C18H15Cl4N3O4
Molecular Weight:
479.14700000000016 g/mol
Names and Synonyms:
Miconazole Nitrate
Conoderm
Andergin
Albistat
Dactrine
Miconaz
Priconazole
Zimycan
NSC 169434
Hi-Pick
Monistat Cream and Suppositories
Florid
Dermonistat
Fungisdin
Antifungal Cream
Loptrimin AF Jock-Itch Powder Aerosol
Deralbine
Fungiderm
Micotef
Lotrimin AF Spray Liquid
Miconal
Aflorix
Conofite
Brentan
Daktar
Lotrimin AF Powder
Prilagin
Ecobi
Gyno-Monistat
Gyno-Daktarin
Lotrimin AF Powder Aerosol
Zeasorb AF
Vodol
Epi-Monistat
Micatin
Monistat-Derm
(±)-Miconazole nitrate
Monistat
Daktarin
Daktarin talc
R 14889
Miconazole nitrate
[2,4-Dichloro-β-(2,4-dichlorobenzyloxy)phenethyl]imidazole nitrate
1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-, mononitrate
Imidazole, 1-[2,4-dichloro-β-[(2,4-dichlorobenzyl)oxy]phenethyl]-, mononitrate
1H-Imidazole, 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-, nitrate (1:1)
Identifiers:
SMILES:
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
InChI:
InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 479.15 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)O.ClC1=CC=C(C(Cl)=C1)COC(C2=CC=C(Cl)C=C2Cl)CN3C=NC=C3 None | Legacy Database |
| cas-inchi | InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4) None | Legacy Database |
| cas-inchi-key | InChIKey=MCCACAIVAXEFAL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 170.5 °C None | Legacy Database |
| cas-name | Miconazole nitrate None | Legacy Database |
| LogP | 6.107100000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 479.14700000000016 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 476.98166667999993 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 29 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 6 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 90.42 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 111.46190000000004 | RDKit |
