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Molecule
2-Pyrazinecarboxamide, 3,5-Diamino-N-(Aminoiminomethyl)-6-Chloro-, Hydrochloride, Hydrate (1:1:2)
CAS: 17440-83-4 · C6H13Cl2N7O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17440-83-4
- Molecular Formula
- C6H13Cl2N7O3
- Molecular Mass
- 302.12 g/mol
Identifiers
CAS Registry Number
17440-83-4
SMILES
Cl.N=C(N)N=C(O)c1nc(Cl)c(N)nc1N.O.O
InChI Key
LTKVFMLMEYCWMK-UHFFFAOYSA-N
InChI
InChI=1S/C6H8ClN7O.ClH.2H2O/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);1H;2*1H2
Names and Synonyms
- 2-Pyrazinecarboxamide, 3,5-Diamino-N-(Aminoiminomethyl)-6-Chloro-, Hydrochloride, Hydrate (1:1:2) Synonym
- 2-Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-, hydrochloride, hydrate (1:1:2) Synonym
- Pyrazinecarboxamide, N-amidino-3,5-diamino-6-chloro-, monohydrochloride, dihydrate Synonym
- Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-, monohydrochloride, dihydrate Synonym
- N-Amidino-3,5-diamino-6-chloropyrazinamide hydrochloride dihydrate Synonym
- 3,5-Diamino-N-carbamimidoyl-6-chloropyrazine-2-carboxamide dihydrate hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.12 g/mol | CAS Common Chemistry |
| 302.1220000000001 g/mol | RDKit | |
| 302.122 g/mol | RDKit | |
| 302.116 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NC(=N)N)C1=NC(Cl)=C(N=C1N)N.O | CAS Common Chemistry |
| InChI | InChI=1S/C6H8ClN7O.ClH.2H2O/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);1H;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LTKVFMLMEYCWMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 285-288 °C | CAS Common Chemistry |
| Name | 2-Pyrazinecarboxamide, 3,5-diamino-N-(aminoiminomethyl)-6-chloro-, hydrochloride, hydrate (1:1:2) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 223.28 Ų | RDKit |
| LogP | -1.7351300000000003 | RDKit |
| -1.7351 | RDKit | |
| Molar Refractivity | 71.42229999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 301.04569263599996 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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| 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 = 302.12 g/mol. Edit any field — others recompute live.
