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Niclosamide Ethanolamine Salt
CAS: 1420-04-8 | C15H15Cl2N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1420-04-8
Molecular Formula:
C15H15Cl2N3O5
Molecular Mass:
388.21 g/mol
Names and Synonyms:
Niclosamide Ethanolamine Salt
Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-, compd. with 2-aminoethanol (1:1)
Salicylanilide, 2′,5-dichloro-4′-nitro-, compd. with 2-aminoethanol (1:1)
Ethanol, 2-amino-, compd. with 2′,5-dichloro-4′-nitrosalicylanilide (1:1)
Ethanol, 2-amino-, compd. with 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide (1:1)
Bayer 73
M 73
SR 73
Bayluscide
2′,5-Dichloro-4′-nitrosalicylanilide, 2-aminoethanol salt
BAY 73
HL 2448
Niclosamide ethanolamine salt
BAY 6076
Bayer 6076
Phenasal ethanolamine salt
Mollutox
Clonitralide
Baylucit
Uccmaluscide
Clonitrilide
Niclosamide-olamine
Clonitralid
Identifiers:
SMILES:
NCCO.O=[N+]([O-])c1ccc(N=C(O)c2cc(Cl)ccc2O)c(Cl)c1
InChI:
InChI=1S/C13H8Cl2N2O4.C2H7NO/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15;3-1-2-4/h1-6,18H,(H,16,19);4H,1-3H2
Key Properties
Melting Point
216 °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 | 388.21 g/mol | CAS Common Chemistry |
| 388.2070000000001 g/mol | RDKit | |
| 387.03887593999997 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1Cl)N(=O)=O)C2=CC(Cl)=CC=C2O.OCCN | CAS Common Chemistry |
| InChI | InChI=1S/C13H8Cl2N2O4.C2H7NO/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15;3-1-2-4/h1-6,18H,(H,16,19);4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XYCDHXSQODHSLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216 °C | CAS Common Chemistry |
| Name | Niclosamide ethanolamine salt | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 142.21 Ų | RDKit |
| LogP | 3.180900000000001 | RDKit |
| Molar Refractivity | 96.18920000000001 | RDKit |
