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Molecule
5-Aminoimidazole-4-Carboxamide Hydrochloride
CAS: 72-40-2 · C4H7ClN4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72-40-2
- Molecular Formula
- C4H7ClN4O
- Molecular Mass
- 162.58 g/mol
Identifiers
CAS Registry Number
72-40-2
SMILES
Cl.N=C(O)c1nc[nH]c1N
InChI Key
MXCUYSMIELHIQL-UHFFFAOYSA-N
InChI
InChI=1S/C4H6N4O.ClH/c5-3-2(4(6)9)7-1-8-3;/h1H,5H2,(H2,6,9)(H,7,8);1H
Names and Synonyms
- 5-Aminoimidazole-4-Carboxamide Hydrochloride Systematic Name
- 1H-Imidazole-4-carboxamide, 5-amino-, hydrochloride (1:1) Synonym
- Imidazole-4-carboxamide, 5-amino-, monohydrochloride Synonym
- 1H-Imidazole-4-carboxamide, 5-amino-, monohydrochloride Synonym
- 4-Aminoimidazole-5-carboxamide hydrochloride Synonym
- 5-Aminoimidazole-4-carboxamide hydrochloride Synonym
- 4-Amino-5-carbamoylimidazole hydrochloride Synonym
- 5-Amino-1H-imidazole-4-carboxamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.58 g/mol | CAS Common Chemistry |
| 162.57999999999998 g/mol | RDKit | |
| 163.585 g/mol | chempirical lib | |
| 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 |
| 98.78 Ų | RDKit | |
| LogP | 0.29707000000000006 | RDKit |
| 0.2971 | RDKit | |
| Molar Refractivity | 39.7056 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.030838524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
External Resources
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MW = 162.58 g/mol. Edit any field — others recompute live.
