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1-Methyl-1H-Imidazole-4,5-Dicarboxylic Acid
CAS: 19485-38-2 | C6H6N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19485-38-2
Molecular Formula:
C6H6N2O4
Molecular Mass:
170.12 g/mol
Names and Synonyms:
1-Methyl-1H-Imidazole-4,5-Dicarboxylic Acid
1H-Imidazole-4,5-dicarboxylic acid, 1-methyl-
Imidazole-4,5-dicarboxylic acid, 1-methyl-
1-Methyl-1H-imidazole-4,5-dicarboxylic acid
1-Methylimidazole-4,5-dicarboxylic acid
1-Methyl-4,5-dicarboxyimidazole
IEM 1573
4,5-Dicarboxy-N-methylimidazole
1-Methy-4,5-imidazoledicarboxylic acid
Identifiers:
SMILES:
Cn1cnc(C(=O)O)c1C(=O)O
InChI:
InChI=1S/C6H6N2O4/c1-8-2-7-3(5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
Key Properties
Melting Point
262-263 °C
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 | 170.12 g/mol | CAS Common Chemistry |
| 170.12399999999997 g/mol | RDKit | |
| 170.032756672 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1N=CN(C1C(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O4/c1-8-2-7-3(5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YARDQACXPOQDMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 262-263 °C | CAS Common Chemistry |
| Name | 1-Methyl-1H-imidazole-4,5-dicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | -0.1835000000000001 | RDKit |
| Molar Refractivity | 37.126599999999996 | RDKit |
