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3-Aminopyridine
CAS: 462-08-8 | C5H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
462-08-8
Molecular Formula:
C5H6N2
Molecular Weight:
94.117 g/mol
Names and Synonyms:
3-Aminopyridine
Common Name
NSC 15040
Synonym
3-Pyridinylamine
Synonym
m-Aminopyridine
Synonym
3-Pyridylamine
Synonym
β-Aminopyridine
Synonym
3-Aminopyridine
Synonym
Pyridine, 3-amino-
Synonym
3-Pyridinamine
Synonym
Identifiers:
SMILES:
Nc1cccnc1
InChI:
InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.117 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.91 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6638000000000001 | RDKit |
| molecular_mass | 94.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Aminopyridine None | Legacy Database |
| cas-boiling-point | 252 °C None | Legacy Database |
| cas-canonical-smile | N=1C=CC=C(N)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=CUYKNJBYIJFRCU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 64.5 °C None | Legacy Database |
| cas-name | 3-Aminopyridine None | Legacy Database |
| wikipedia-name | 3-Aminopyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.6494 | RDKit |