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Molecule
2,5-Pyridinediamine, Hydrochloride (1:2)
CAS: 26878-35-3 · C5H9Cl2N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26878-35-3
- Molecular Formula
- C5H9Cl2N3
- Molecular Mass
- 182.05 g/mol
Identifiers
CAS Registry Number
26878-35-3
SMILES
Cl.Cl.N=c1ccc(N)c[nH]1
InChI Key
RWHNUWWUPZKDQP-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3.2ClH/c6-4-1-2-5(7)8-3-4;;/h1-3H,6H2,(H2,7,8);2*1H
Names and Synonyms
- 2,5-Pyridinediamine, Hydrochloride (1:2) Systematic Name
- 2,5-Pyridinediamine, hydrochloride (1:2) Synonym
- Pyridine, 2,5-diamino-, dihydrochloride Synonym
- 2,5-Pyridinediamine, dihydrochloride Synonym
- 2,5-Diaminopyridine dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.05 g/mol | CAS Common Chemistry |
| 182.054 g/mol | RDKit | |
| 182.048 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1C=C(N)C=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3.2ClH/c6-4-1-2-5(7)8-3-4;;/h1-3H,6H2,(H2,7,8);2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=RWHNUWWUPZKDQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Pyridinediamine, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.66 Ų | RDKit |
| LogP | 0.9199700000000002 | RDKit |
| 0.92 | RDKit | |
| Molar Refractivity | 45.555800000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.01735264799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.05 g/mol. Edit any field — others recompute live.
