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Alibendol
CAS: 26750-81-2 | C13H17NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
26750-81-2
Molecular Formula:
C13H17NO4
Molecular Mass:
251.28 g/mol
Names and Synonyms:
Alibendol
Benzamide, 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propen-1-yl)-
m-Anisamide, 5-allyl-2-hydroxy-N-(2-hydroxyethyl)-
Benzamide, 2-hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propenyl)-
2-Hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-(2-propen-1-yl)benzamide
5-Allyl-2-hydroxy-3-methoxy-N-(β-hydroxyethyl)benzamide
2-Hydroxy-3-methoxy-5-allyl-N-(β-hydroxyethyl)benzamide
Alibendol
FC 54
EB 1856
Cebera
2-Hydroxy-N-(2-hydroxyethyl)-3-methoxy-5-prop-2-enylbenzamide
H 3774
Identifiers:
SMILES:
C=CCc1cc(OC)c(O)c(C(O)=NCCO)c1
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)
Key Properties
Melting Point
95 °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 | 251.28 g/mol | CAS Common Chemistry |
| 251.28199999999995 g/mol | RDKit | |
| 251.115758024 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 | RDKit |
