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1H-Imidazole-2-Carboxylic Acid, 1-Methyl-, Ethyl Ester
CAS: 30148-21-1 | C7H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30148-21-1
Molecular Formula:
C7H10N2O2
Molecular Mass:
154.17 g/mol
Names and Synonyms:
1H-Imidazole-2-Carboxylic Acid, 1-Methyl-, Ethyl Ester
1H-Imidazole-2-carboxylic acid, 1-methyl-, ethyl ester
Imidazole-2-carboxylic acid, 1-methyl-, ethyl ester
Ethyl 1-methylimidazole-2-carboxylate
RGW 811
Ethyl 1-methyl-1H-imidazole-2-carboxylate
1-Methyl-1H-imidazole-2-carboxylic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1nccn1C
InChI:
InChI=1S/C7H10N2O2/c1-3-11-7(10)6-8-4-5-9(6)2/h4-5H,3H2,1-2H3
Key Properties
Boiling Point
110 °C @ Press: 0.5 Torr
CAS Common Chemistry
Melting Point
43-45 °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 | 154.17 g/mol | CAS Common Chemistry |
| 154.16899999999998 g/mol | RDKit | |
| 154.07422756 g/mol | RDKit | |
| Boiling Point | 110 °C @ Press: 0.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C1=NC=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O2/c1-3-11-7(10)6-8-4-5-9(6)2/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NOTZYDYZBOBDFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-45 °C | CAS Common Chemistry |
| Name | 1H-Imidazole-2-carboxylic acid, 1-methyl-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.12 Ų | RDKit |
| LogP | 0.5968 | RDKit |
| Molar Refractivity | 39.16450000000001 | RDKit |
