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Parbendazole
CAS: 14255-87-9 | C13H17N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14255-87-9
Molecular Formula:
C13H17N3O2
Molecular Mass:
247.30 g/mol
Names and Synonyms:
Parbendazole
Carbamic acid, N-(6-butyl-1H-benzimidazol-2-yl)-, methyl ester
2-Benzimidazolecarbamic acid, 5-butyl-, methyl ester
Carbamic acid, (5-butyl-1H-benzimidazol-2-yl)-, methyl ester
Methyl 5(6)-butyl-2-benzimidazolecarbamate
Parbendazole
5-Butyl-2-(carbomethoxyamino)benzimidazole
SKF 29044
Methyl 5-butylbenzimidazole-2-carbamate
Helmatac
Methyl (5-butyl-1H-benzimidazol-2-yl)carbamate
Helatac
PBZ (fungicide)
PBZ
Identifiers:
SMILES:
CCCCc1ccc2nc(N=C(O)OC)[nH]c2c1
InChI:
InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17)
Key Properties
Melting Point
226 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 247.30 g/mol | CAS Common Chemistry |
| 247.298 g/mol | RDKit | |
| 247.132076784 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC1=NC=2C=C(C=CC2N1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N3O2/c1-3-4-5-9-6-7-10-11(8-9)15-12(14-10)16-13(17)18-2/h6-8H,3-5H2,1-2H3,(H2,14,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YRWLZFXJFBZBEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 226 °C (decomp) | CAS Common Chemistry |
| Name | Parbendazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.5 Ų | RDKit |
| LogP | 3.0974000000000004 | RDKit |
| Molar Refractivity | 71.43850000000003 | RDKit |
