Back to Search
3-(1H-Imidazol-5-Yl)Pyridine
CAS: 51746-85-1 | C8H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51746-85-1
Molecular Formula:
C8H7N3
Molecular Weight:
145.165 g/mol
Names and Synonyms:
3-(1H-Imidazol-5-Yl)Pyridine
5-[Pyridin-3-yl]imidazole
3-(1H-Imidazol-4-yl)pyridine
3-(4-Imidazolyl)pyridine
4-(3-Pyridyl)imidazole
3-(1H-Imidazol-5-yl)pyridine
Pyridine, 3-(1H-imidazol-4-yl)-
Pyridine, 3-(1H-imidazol-5-yl)-
Identifiers:
SMILES:
c1cncc(-c2cnc[nH]2)c1
InChI:
InChI=1S/C8H7N3/c1-2-7(4-9-3-1)8-5-10-6-11-8/h1-6H,(H,10,11)
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 | 145.165 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.063997224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 41.57 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.4716999999999998 | RDKit |
| molecular_mass | 145.17 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CC=C(C1)C2=CN=CN2 None | Legacy Database |
| cas-inchi | InChI=1S/C8H7N3/c1-2-7(4-9-3-1)8-5-10-6-11-8/h1-6H,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=YFOKBFRTGLSZLU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 108 °C None | Legacy Database |
| cas-name | 3-(1H-Imidazol-5-yl)pyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.818700000000014 | RDKit |
