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Molecule
Alibendol
CAS: 26750-81-2 · C13H17NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26750-81-2
- Molecular Formula
- C13H17NO4
- Molecular Mass
- 251.28 g/mol
Identifiers
CAS Registry Number
26750-81-2
SMILES
C=CCc1cc(OC)c(O)c(C(O)=NCCO)c1
InChI Key
UMJHTFHIQDEGKB-UHFFFAOYSA-N
InChI
InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)
Names and Synonyms
- Alibendol Synonym
- Benzamide, 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propen-1-yl)- Synonym
- m-Anisamide, 5-allyl-2-hydroxy-N-(2-hydroxyethyl)- Synonym
- Benzamide, 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propenyl)- Synonym
- 2-Hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propen-1-yl)benzamide Synonym
- 5-Allyl-2-hydroxy-3-methoxy-N-(β-hydroxyethyl)benzamide Synonym
- 2-Hydroxy-3-methoxy-5-allyl-N-(β-hydroxyethyl)benzamide Synonym
- Alibendol Synonym
- FC 54 Synonym
- EB 1856 Synonym
- Cebera Synonym
- 2-Hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide Synonym
- H 3774 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.28 g/mol | CAS Common Chemistry |
| 251.28199999999995 g/mol | RDKit | |
| 251.282 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCO)C1=CC(=CC(OC)=C1O)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17) | CAS Common Chemistry |
| InChI Key | InChIKey=UMJHTFHIQDEGKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | Alibendol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.28 Ų | RDKit |
| LogP | 1.4262 | RDKit |
| Molar Refractivity | 69.67840000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 251.115758024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 251.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO4.
