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Molecule
3-Aminopyridine
CAS: 462-08-8 · C5H6N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 462-08-8
- Molecular Formula
- C5H6N2
- Molecular Mass
- 94.12 g/mol
Identifiers
CAS Registry Number
462-08-8
SMILES
Nc1cccnc1
InChI Key
CUYKNJBYIJFRCU-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2
Names and Synonyms
- 3-Aminopyridine Systematic Name
- 3-Pyridinamine Synonym
- Pyridine, 3-amino- Synonym
- 3-Aminopyridine Synonym
- β-Aminopyridine Synonym
- 3-Pyridylamine Synonym
- m-Aminopyridine Synonym
- 3-Pyridinylamine Synonym
- NSC 15040 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.12 g/mol | CAS Common Chemistry |
| 94.117 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Aminopyridine | CAS Common Chemistry |
| Boiling Point | 252 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CUYKNJBYIJFRCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | 3-Aminopyridine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 0.6638000000000001 | RDKit |
| 0.6638 | RDKit | |
| Molar Refractivity | 28.6494 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 94.053098192 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 = 94.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2.
