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Imidazo[1,2-A]Pyrazine
CAS: 274-79-3 | C6H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
274-79-3
Molecular Formula:
C6H5N3
Molecular Weight:
119.127 g/mol
Names and Synonyms:
Imidazo[1,2-A]Pyrazine
1,3a,6-Triazaindene
1,7-Diazaindolizine
Imidazo[1,2-a]pyrazine
Identifiers:
SMILES:
c1cn2ccnc2cn1
InChI:
InChI=1S/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H
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 |
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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 | 119.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CN2C=CN=C2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5N3/c1-3-9-4-2-8-6(9)5-7-1/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=MBVAHHOKMIRXLP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 83-85 °C @ Solvent: Benzene, Hexane None | Legacy Database |
| cas-name | Imidazo[1,2-a]pyrazine None | Legacy Database |
| LogP | 0.7292999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 119.127 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 119.04834715999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.19 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.987 | RDKit |
