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Molecule
Diloxanide Furoate
CAS: 3736-81-0 · C14H11Cl2NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3736-81-0
- Molecular Formula
- C14H11Cl2NO4
- Molecular Mass
- 328.15 g/mol
Identifiers
CAS Registry Number
3736-81-0
SMILES
CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1
InChI Key
BDYYDXJSHYEDGB-UHFFFAOYSA-N
InChI
InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3
Names and Synonyms
- Diloxanide Furoate Common Name
- 2-Furancarboxylic acid, 4-[(2,2-dichloroacetyl)methylamino]phenyl ester Synonym
- 2-Furoic acid, ester with 2,2-dichloro-4′-hydroxy-N-methylacetanilide Synonym
- 2-Furancarboxylic acid, 4-[(dichloroacetyl)methylamino]phenyl ester Synonym
- Furoic acid, ester with 2,2-dichloro-4′-hydroxy-N-methylacetanilide Synonym
- Acetanilide, 2,2-dichloro-4′-hydroxy-N-methyl-, 2-furoate (ester) Synonym
- 8073 CB Synonym
- Dichlofurazol Synonym
- Entamide furoate Synonym
- Entamide 2-furoate Synonym
- 4-Hydroxy-N-methyl dichloroacetanilide 2-furoate Synonym
- Furamide (amebicide) Synonym
- Furamide Synonym
- Diloxanide furoate Synonym
- Diloxanid furoate Synonym
- Amebiazol Synonym
- Diclofurazol Synonym
- Furentomin Synonym
- Histomibal Synonym
- Miforon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.15 g/mol | CAS Common Chemistry |
| 328.151 g/mol | RDKit | |
| 359.068 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1=CC=C(C=C1)N(C(=O)C(Cl)Cl)C)C=2OC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDYYDXJSHYEDGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-114 °C | CAS Common Chemistry |
| Name | Diloxanide furoate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.75 Ų | RDKit |
| LogP | 3.2653000000000016 | RDKit |
| 3.2653 | RDKit | |
| Molar Refractivity | 79.01250000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 327.006513192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 328.15 g/mol. Edit any field — others recompute live.
