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Molecule
Sertaconazole Nitrate
CAS: 99592-39-9 · C20H16Cl3N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99592-39-9
- Molecular Formula
- C20H16Cl3N3O4S
- Molecular Mass
- 500.79 g/mol
Identifiers
CAS Registry Number
99592-39-9
SMILES
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1.O=[N+]([O-])O
InChI Key
HAAITRDZHUANGT-UHFFFAOYSA-N
InChI
InChI=1S/C20H15Cl3N2OS.HNO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;(H,2,3,4)
Names and Synonyms
- Sertaconazole Nitrate Common Name
- 1H-Imidazole, 1-[2-[(7-chlorobenzo[b]thien-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-, nitrate (1:1) Synonym
- 1H-Imidazole, 1-[2-[(7-chlorobenzo[b]thien-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-, mononitrate Synonym
- Sertaconazole nitrate Synonym
- FI 7056 Synonym
- Zalain Synonym
- Dermofix Synonym
- Ertaczo Synonym
- Sertaconazole mononitrate Synonym
- Dermovit Synonym
- 1-[2-[(7-Chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole nitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.79 g/mol | CAS Common Chemistry |
| 500.79100000000017 g/mol | RDKit | |
| 500.791 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)O.ClC1=CC=C(C(Cl)=C1)C(OCC2=CSC=3C(Cl)=CC=CC32)CN4C=NC=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H15Cl3N2OS.HNO3/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22;2-1(3)4/h1-8,11-12,19H,9-10H2;(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=HAAITRDZHUANGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C | CAS Common Chemistry |
| Name | Sertaconazole nitrate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 90.42 Ų | RDKit |
| 92.12 Ų | chempirical lib | |
| LogP | 6.668400000000003 | RDKit |
| 6.6684 | RDKit | |
| Molar Refractivity | 121.83490000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 498.99271003199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 500.79 g/mol. Edit any field — others recompute live.
