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3-Ethynylimidazo[1,2-B]Pyridazine
CAS: 943320-61-4 | C8H5N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
943320-61-4
Molecular Formula:
C8H5N3
Molecular Weight:
143.14899999999997 g/mol
Names and Synonyms:
3-Ethynylimidazo[1,2-B]Pyridazine
3-Ethynylimidazolo[1,2-b]pyridazine
3-Ethynylimidazo[1,2-b]pyridazine
Imidazo[1,2-b]pyridazine, 3-ethynyl-
Identifiers:
SMILES:
C#Cc1cnc2cccnn12
InChI:
InChI=1S/C8H5N3/c1-2-7-6-9-8-4-3-5-10-11(7)8/h1,3-6H
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 | 143.15 g/mol | Legacy Database |
| cas-canonical-smile | C#CC1=CN=C2C=CC=NN12 None | Legacy Database |
| cas-inchi | InChI=1S/C8H5N3/c1-2-7-6-9-8-4-3-5-10-11(7)8/h1,3-6H None | Legacy Database |
| cas-inchi-key | InChIKey=VYOHSFQVMLAURO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Ethynylimidazo[1,2-b]pyridazine None | Legacy Database |
| LogP | 0.7105999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 143.14899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 143.04834716 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 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 | 40.92200000000001 | RDKit |
