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Molecule
Amiloride
CAS: 2609-46-3 · C6H8ClN7O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2609-46-3
- Molecular Formula
- C6H8ClN7O
- Molecular Mass
- 229.63 g/mol
Identifiers
CAS Registry Number
2609-46-3
SMILES
N=C(N)N=C(O)c1nc(Cl)c(N)nc1N
InChI Key
XSDQTOBWRPYKKA-UHFFFAOYSA-N
InChI
InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
Names and Synonyms
- Amiloride Synonym
- 2-Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro- Synonym
- Pyrazinecarboxamide, N-amidino-3,5-diamino-6-chloro- Synonym
- Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro- Synonym
- 3,5-Diamino-N-(aminoiminomethyl)-6-chloro-2-pyrazinecarboxamide Synonym
- N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide Synonym
- Amiloride Synonym
- MK 870 Synonym
- (3,5-Diamino-6-chloropyrazinoyl)guanidine Synonym
- Guanamprazine Synonym
- Amipramidin Synonym
- Hydikal Synonym
- 3,5-Diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide Synonym
- 3,5-Diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.63 g/mol | CAS Common Chemistry |
| 229.63099999999997 g/mol | RDKit | |
| 229.631 g/mol | RDKit | |
| 229.628 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(=N)N)C1=NC(Cl)=C(N=C1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=XSDQTOBWRPYKKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241 °C | CAS Common Chemistry |
| Name | Amiloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 160.28 Ų | RDKit |
| 147.37 Ų | chempirical lib | |
| LogP | -0.50753 | RDKit |
| -0.5075 | RDKit | |
| Molar Refractivity | 56.94669999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.04788555599998 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
160
140
120
100
80
60
40
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 = 229.63 g/mol. Edit any field — others recompute live.
