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5-Aminoimidazole-4-Carboxamide Hydrochloride
CAS: 72-40-2 | C4H7ClN4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72-40-2
Molecular Formula:
C4H7ClN4O
Molecular Mass:
162.58 g/mol
Names and Synonyms:
5-Aminoimidazole-4-Carboxamide Hydrochloride
1H-Imidazole-4-carboxamide, 5-amino-, hydrochloride (1:1)
Imidazole-4-carboxamide, 5-amino-, monohydrochloride
1H-Imidazole-4-carboxamide, 5-amino-, monohydrochloride
4-Aminoimidazole-5-carboxamide hydrochloride
5-Aminoimidazole-4-carboxamide hydrochloride
4-Amino-5-carbamoylimidazole hydrochloride
5-Amino-1H-imidazole-4-carboxamide hydrochloride
Identifiers:
SMILES:
Cl.N=C(O)c1nc[nH]c1N
InChI:
InChI=1S/C4H6N4O.ClH/c5-3-2(4(6)9)7-1-8-3;/h1H,5H2,(H2,6,9)(H,7,8);1H
Key Properties
Melting Point
255-256 °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 | 162.58 g/mol | CAS Common Chemistry |
| 162.57999999999998 g/mol | RDKit | |
| 162.030838524 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(N)C=1NC=NC1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H6N4O.ClH/c5-3-2(4(6)9)7-1-8-3;/h1H,5H2,(H2,6,9)(H,7,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MXCUYSMIELHIQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-256 °C | CAS Common Chemistry |
| Name | 5-Aminoimidazole-4-carboxamide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 98.77999999999999 Ų | RDKit |
| LogP | 0.29707000000000006 | RDKit |
| Molar Refractivity | 39.7056 | RDKit |
