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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 Weight:
154.16899999999998 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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.16899999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.07422756 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 44.12 Ų | RDKit |
| Physical Properties | LogP | 0.5968 | RDKit |
| molecular_mass | 154.17 g/mol | Legacy Database | |
| cas-boiling-point | 110 °C @ Press: 0.5 Torr | Legacy Database | |
| cas-canonical-smile | O=C(OCC)C1=NC=CN1C | Legacy Database | |
| cas-inchi | InChI=1S/C7H10N2O2/c1-3-11-7(10)6-8-4-5-9(6)2/h4-5H,3H2,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=NOTZYDYZBOBDFE-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 43-45 °C | Legacy Database | |
| cas-name | 1H-Imidazole-2-carboxylic acid, 1-methyl-, ethyl ester | Legacy Database | |
| Molar | Molar Refractivity | 39.16450000000001 | RDKit |
