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Mebendazole
CAS: 31431-39-7 | C16H13N3O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
31431-39-7
Molecular Formula:
C16H13N3O3
Molecular Mass:
295.30 g/mol
Names and Synonyms:
Mebendazole
Carbamic acid, N-(6-benzoyl-1H-benzimidazol-2-yl)-, methyl ester
2-Benzimidazolecarbamic acid, 5-benzoyl-, methyl ester
Carbamic acid, (5-benzoyl-1H-benzimidazol-2-yl)-, methyl ester
Mebendazole
Methyl 5-benzoyl-2-benzimidazolecarbamate
R 17635
Methyl 5-benzoyl-2-benzimidazolylcarbamate
(5-Benzoyl-1H-benzimidazol-2-yl)carbamic acid methyl ester
5-Benzoyl-2-benzimidazolecarbamic acid methyl ester
Pantelmin
Telmin
Vermox
Mebenvet
Ovitelmin
Besantin
NSC 184849
Verpanyl
Mebex
Equivurm Plus
Vermirax
Bantenol
Noverme
Lomper
Vermicidin
Zhihuanqing
Vermoxine
Identifiers:
SMILES:
COC(O)=Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChI:
InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
Key Properties
Melting Point
288.5 °C
CAS Common Chemistry
Density
1.38 g/cm³
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 | 295.30 g/mol | CAS Common Chemistry |
| 295.298 g/mol | RDKit | |
| 295.0956912760001 g/mol | RDKit | |
| Density | 1.38 g/cm³ | CAS Common Chemistry |
| 1.38 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=CC(=CC2N1)C(=O)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) | CAS Common Chemistry |
| InChI Key | InChIKey=OPXLLQIJSORQAM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 288.5 °C | CAS Common Chemistry |
| Name | Mebendazole | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.57 Ų | RDKit |
| LogP | 2.985800000000001 | RDKit |
| Molar Refractivity | 82.70100000000004 | RDKit |
