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Molecule
4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-1-Methyl-1H-Imidazole-2-Carboxylic Acid
CAS: 128293-64-1 · C10H15N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128293-64-1
- Molecular Formula
- C10H15N3O4
- Molecular Mass
- 241.25 g/mol
Identifiers
CAS Registry Number
128293-64-1
SMILES
Cn1cc(N=C(O)OC(C)(C)C)nc1C(=O)O
InChI Key
GZBSJWBQXNCOFP-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)12-6-5-13(4)7(11-6)8(14)15/h5H,1-4H3,(H,12,16)(H,14,15)
Names and Synonyms
- 4-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-1-Methyl-1H-Imidazole-2-Carboxylic Acid Synonym
- 1H-Imidazole-2-carboxylic acid, 4-[[(1,1-dimethylethoxy)carbonyl]amino]-1-methyl- Synonym
- 4-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-methyl-1H-imidazole-2-carboxylic acid Synonym
- 4-tert-Butoxycarbonylamino-1-methyl-1H-imidazole-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.25 g/mol | CAS Common Chemistry |
| 241.24699999999999 g/mol | RDKit | |
| 241.247 g/mol | RDKit | |
| 242.255 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=NC(=CN1C)NC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)12-6-5-13(4)7(11-6)8(14)15/h5H,1-4H3,(H,12,16)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=GZBSJWBQXNCOFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200-201 °C | CAS Common Chemistry |
| Name | 4-[[(1,1-Dimethylethoxy)carbonyl]amino]-1-methyl-1H-imidazole-2-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 96.94000000000001 Ų | RDKit |
| 96.94 Ų | RDKit | |
| 103.48 Ų | chempirical lib | |
| LogP | 1.4788999999999999 | RDKit |
| 1.4789 | RDKit | |
| Molar Refractivity | 60.729100000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 241.10625596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 241.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15N3O4.
