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Molecule
2,3-Diaminopyridine
CAS: 452-58-4 · C5H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 452-58-4
- Molecular Formula
- C5H7N3
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
452-58-4
SMILES
Nc1cccnc1N
InChI Key
ZZYXNRREDYWPLN-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)
Names and Synonyms
- 2,3-Diaminopyridine Systematic Name
- 2,3-Pyridinediamine Synonym
- Pyridine, 2,3-diamino- Synonym
- 2,3-Diaminopyridine Synonym
- NSC 45406 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.13200000000002 g/mol | RDKit | |
| 109.132 g/mol | RDKit | |
| Boiling Point | 165 °C @ Press: 5 x 10-3-0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C(N)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=ZZYXNRREDYWPLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120.8 °C | CAS Common Chemistry |
| Name | 2,3-Diaminopyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.92999999999999 Ų | RDKit |
| 64.93 Ų | RDKit | |
| 64.4 Ų | chempirical lib | |
| LogP | 0.2460000000000001 | RDKit |
| 0.246 | RDKit | |
| Molar Refractivity | 33.0618 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 |
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200 ppm
180
160
140
120
100
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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.
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.
