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Molecule
Niclosamide Ethanolamine Salt
CAS: 1420-04-8 · C15H15Cl2N3O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1420-04-8
- Molecular Formula
- C15H15Cl2N3O5
- Molecular Mass
- 388.21 g/mol
Identifiers
CAS Registry Number
1420-04-8
SMILES
NCCO.O=[N+]([O-])c1ccc(N=C(O)c2cc(Cl)ccc2O)c(Cl)c1
InChI Key
XYCDHXSQODHSLG-UHFFFAOYSA-N
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
Names and Synonyms
- Niclosamide Ethanolamine Salt Common Name
- Benzamide, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-, compd. with 2-aminoethanol (1:1) Synonym
- Salicylanilide, 2′,5-dichloro-4′-nitro-, compd. with 2-aminoethanol (1:1) Synonym
- Ethanol, 2-amino-, compd. with 2′,5-dichloro-4′-nitrosalicylanilide (1:1) Synonym
- Ethanol, 2-amino-, compd. with 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide (1:1) Synonym
- Bayer 73 Synonym
- M 73 Synonym
- SR 73 Synonym
- Bayluscide Synonym
- 2′,5-Dichloro-4′-nitrosalicylanilide, 2-aminoethanol salt Synonym
- BAY 73 Synonym
- HL 2448 Synonym
- Niclosamide ethanolamine salt Synonym
- BAY 6076 Synonym
- Bayer 6076 Synonym
- Phenasal ethanolamine salt Synonym
- Mollutox Synonym
- Clonitralide Synonym
- Baylucit Synonym
- Uccmaluscide Synonym
- Clonitrilide Synonym
- Niclosamide-olamine Synonym
- Clonitralid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.21 g/mol | CAS Common Chemistry |
| 388.2070000000001 g/mol | RDKit | |
| 388.207 g/mol | RDKit | |
| 388.201 g/mol | chempirical lib | |
| 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 |
| 137.37 Ų | chempirical lib | |
| LogP | 3.180900000000001 | RDKit |
| 3.1809 | RDKit | |
| Molar Refractivity | 96.18920000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 387.03887593999997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 388.21 g/mol. Edit any field — others recompute live.
