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7-Methyl-2-Propyl-1H-Benzimidazole-5-Carboxylic Acid
CAS: 152628-03-0 | C12H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
152628-03-0
Molecular Formula:
C12H14N2O2
Molecular Mass:
218.26 g/mol
Names and Synonyms:
7-Methyl-2-Propyl-1H-Benzimidazole-5-Carboxylic Acid
1H-Benzimidazole-5-carboxylic acid, 7-methyl-2-propyl-
7-Methyl-2-propyl-1H-benzimidazole-5-carboxylic acid
4-Methyl-2-propyl-6-benzimidazolecarboxylic acid
2-Propyl-4-methylbenzimidazol-6-carboxylic acid
4-Methyl-2-propyl-1H-benzimidazole-6-carboxylic acid
7-Methyl-2-propyl-3H-benzimidazole-5-carboxylic acid
Identifiers:
SMILES:
CCCc1nc2cc(C(=O)O)cc(C)c2[nH]1
InChI:
InChI=1S/C12H14N2O2/c1-3-4-10-13-9-6-8(12(15)16)5-7(2)11(9)14-10/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)
Key Properties
Melting Point
295-297 °C @ Solvent: Water
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 |
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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 | 218.26 g/mol | CAS Common Chemistry |
| 218.256 g/mol | RDKit | |
| 218.105527688 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C2NC(=NC2=C(C1)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2O2/c1-3-4-10-13-9-6-8(12(15)16)5-7(2)11(9)14-10/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=XWAJTVCEILFDGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 295-297 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 7-Methyl-2-propyl-1H-benzimidazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.97999999999999 Ų | RDKit |
| LogP | 2.5220200000000004 | RDKit |
| Molar Refractivity | 61.78500000000002 | RDKit |
