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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
Names and Synonyms:
Amiloride
2-Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-
Pyrazinecarboxamide, N-amidino-3,5-diamino-6-chloro-
Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-
3,5-Diamino-N-(aminoiminomethyl)-6-chloro-2-pyrazinecarboxamide
N-Amidino-3,5-diamino-6-chloropyrazinecarboxamide
Amiloride
MK 870
(3,5-Diamino-6-chloropyrazinoyl)guanidine
Guanamprazine
Amipramidin
Hydikal
3,5-Diamino-6-chloro-N-(diaminomethylidene)pyrazine-2-carboxamide
3,5-Diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
Identifiers:
SMILES:
N=C(N)N=C(O)c1nc(Cl)c(N)nc1N
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)
Key Properties
Melting Point
241 °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 | 229.63 g/mol | CAS Common Chemistry |
| 229.63099999999997 g/mol | RDKit | |
| 229.04788555599998 g/mol | RDKit | |
| 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 |
| LogP | -0.50753 | RDKit |
| Molar Refractivity | 56.94669999999998 | RDKit |
