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2,3-Diaminopyridine
CAS: 452-58-4 | C5H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-58-4
Molecular Formula:
C5H7N3
Molecular Weight:
109.13200000000002 g/mol
Names and Synonyms:
2,3-Diaminopyridine
NSC 45406
2,3-Diaminopyridine
Pyridine, 2,3-diamino-
2,3-Pyridinediamine
Identifiers:
SMILES:
Nc1cccnc1N
InChI:
InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 109.13 g/mol | Legacy Database |
| cas-boiling-point | 165 °C @ Press: 5 x 10-3-0.01 Torr None | Legacy Database |
| cas-canonical-smile | N=1C=CC=C(N)C1N None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3/c6-4-2-1-3-8-5(4)7/h1-3H,6H2,(H2,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=ZZYXNRREDYWPLN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 120.8 °C None | Legacy Database |
| cas-name | 2,3-Diaminopyridine None | Legacy Database |
| LogP | 0.2460000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.13200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.06399722399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 64.92999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.0618 | RDKit |
