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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 Mass:
145.17 g/mol
Names and Synonyms:
3-(1H-Imidazol-5-Yl)Pyridine
Pyridine, 3-(1H-imidazol-5-yl)-
Pyridine, 3-(1H-imidazol-4-yl)-
3-(1H-Imidazol-5-yl)pyridine
4-(3-Pyridyl)imidazole
3-(4-Imidazolyl)pyridine
3-(1H-Imidazol-4-yl)pyridine
5-[Pyridin-3-yl]imidazole
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)
Key Properties
Melting Point
108 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.17 g/mol | CAS Common Chemistry |
| 145.165 g/mol | RDKit | |
| 145.063997224 g/mol | RDKit | |
| Canonical SMILES | N=1C=CC=C(C1)C2=CN=CN2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7N3/c1-2-7(4-9-3-1)8-5-10-6-11-8/h1-6H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=YFOKBFRTGLSZLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108 °C | CAS Common Chemistry |
| Name | 3-(1H-Imidazol-5-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 1.4716999999999998 | RDKit |
| Molar Refractivity | 41.818700000000014 | RDKit |
