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2-Propyl-1H-Imidazole-4,5-Dicarboxylic Acid
CAS: 58954-23-7 | C8H10N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
58954-23-7
Molecular Formula:
C8H10N2O4
Molecular Mass:
198.18 g/mol
Names and Synonyms:
2-Propyl-1H-Imidazole-4,5-Dicarboxylic Acid
1H-Imidazole-4,5-dicarboxylic acid, 2-propyl-
Imidazole-4,5-dicarboxylic acid, 2-propyl-
2-Propyl-1H-imidazole-4,5-dicarboxylic acid
IEM 1795
2-Propyl-4,5-imidazoledicarboxylic acid
Identifiers:
SMILES:
CCCc1nc(C(=O)O)c(C(=O)O)[nH]1
InChI:
InChI=1S/C8H10N2O4/c1-2-3-4-9-5(7(11)12)6(10-4)8(13)14/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)
Key Properties
Melting Point
262-264 °C @ Solvent: Ethanol
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 | 198.18 g/mol | CAS Common Chemistry |
| 198.178 g/mol | RDKit | |
| 198.0640568 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1N=C(NC1C(=O)O)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O4/c1-2-3-4-9-5(7(11)12)6(10-4)8(13)14/h2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=BGPZYJSOTDBJMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262-264 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Propyl-1H-imidazole-4,5-dicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.28 Ų | RDKit |
| LogP | 0.7585999999999999 | RDKit |
| Molar Refractivity | 46.5013 | RDKit |
