Back to Search
Molecule
2,6-Diaminopyridine
CAS: 141-86-6 · C5H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 141-86-6
- Molecular Formula
- C5H7N3
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
141-86-6
SMILES
N=c1cccc(N)[nH]1
InChI Key
VHNQIURBCCNWDN-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8)
Names and Synonyms
- 2,6-Diaminopyridine Synonym
- 2,6-Pyridinediamine Synonym
- Pyridine, 2,6-diamino- Synonym
- 2,6-Diaminopyridine Synonym
- DAP Synonym
- DAP (amine) Synonym
- NSC 1921 Synonym
- NSC 403346 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.132 g/mol | RDKit | |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C(N)=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3/c6-4-2-1-3-5(7)8-4/h1-3H,(H4,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VHNQIURBCCNWDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121.5 °C | CAS Common Chemistry |
| Name | 2,6-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 | 0.07637 | RDKit |
| 0.0764 | RDKit | |
| Molar Refractivity | 31.0598 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
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
Convert
Quick conversion
MW = 109.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3.
