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Molecule
2,4-Diaminopyridine
CAS: 461-88-1 · C5H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 461-88-1
- Molecular Formula
- C5H7N3
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
461-88-1
SMILES
N=c1cc(N)cc[nH]1
InChI Key
IFFLKGMDBKQMAH-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3/c6-4-1-2-8-5(7)3-4/h1-3H,(H4,6,7,8)
Names and Synonyms
- 2,4-Diaminopyridine Systematic Name
- 2,4-Pyridinediamine Synonym
- Pyridine, 2,4-diamino- Synonym
- 2,4-Diaminopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.13199999999999 g/mol | RDKit | |
| 109.132 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC(N)=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3/c6-4-1-2-8-5(7)3-4/h1-3H,(H4,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=IFFLKGMDBKQMAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 2,4-Diaminopyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 0.07636999999999994 | RDKit |
| 0.0764 | RDKit | |
| Molar Refractivity | 31.059800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 109.06399722399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 109.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3.
