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Molecule
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
Identifiers
CAS Registry Number
31431-39-7
SMILES
COC(O)=Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChI Key
OPXLLQIJSORQAM-UHFFFAOYSA-N
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)
Names and Synonyms
- Mebendazole Synonym
- Carbamic acid, N-(6-benzoyl-1H-benzimidazol-2-yl)-, methyl ester Synonym
- 2-Benzimidazolecarbamic acid, 5-benzoyl-, methyl ester Synonym
- Carbamic acid, (5-benzoyl-1H-benzimidazol-2-yl)-, methyl ester Synonym
- Mebendazole Synonym
- Methyl 5-benzoyl-2-benzimidazolecarbamate Synonym
- R 17635 Synonym
- Methyl 5-benzoyl-2-benzimidazolylcarbamate Synonym
- (5-Benzoyl-1H-benzimidazol-2-yl)carbamic acid methyl ester Synonym
- 5-Benzoyl-2-benzimidazolecarbamic acid methyl ester Synonym
- Pantelmin Synonym
- Telmin Synonym
- Vermox Synonym
- Mebenvet Synonym
- Ovitelmin Synonym
- Besantin Synonym
- NSC 184849 Synonym
- Verpanyl Synonym
- Mebex Synonym
- Equivurm Plus Synonym
- Vermirax Synonym
- Bantenol Synonym
- Noverme Synonym
- Lomper Synonym
- Vermicidin Synonym
- Zhihuanqing Synonym
- Vermoxine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.30 g/mol | CAS Common Chemistry |
| 295.298 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 |
| 83.28 Ų | chempirical lib | |
| LogP | 2.985800000000001 | RDKit |
| 2.9858 | RDKit | |
| Molar Refractivity | 82.70100000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 295.0956912760001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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.
External Resources
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MW = 295.30 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.
