Back to Search
3(2H)-Pyridazinone, 5-Amino-4-Chloro-
CAS: 6339-19-1 | C4H4ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6339-19-1
Molecular Formula:
C4H4ClN3O
Molecular Weight:
145.54899999999998 g/mol
Names and Synonyms:
3(2H)-Pyridazinone, 5-Amino-4-Chloro-
NSC 38293
4-Amino-5-chloropyridazin-6(1H)-one
5-Amino-4-chloro-3-pyridazinone
5-Amino-4-chloro-3(2H)-pyridazone
5-Amino-4-chloro-3(2H)-pyridazinone
3-Pyridazinol, 5-amino-4-chloro-
3(2H)-Pyridazinone, 5-amino-4-chloro-
Identifiers:
SMILES:
Nc1cnnc(O)c1Cl
InChI:
InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)
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 | 145.54899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.004289428 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 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 | 72.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.4178 | RDKit |
| molecular_mass | 145.55 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NN=CC(N)=C1Cl None | Legacy Database |
| cas-inchi | InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=FEWPCPCEGBPTAL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 292-294 °C @ Solvent: Ethanol None | Legacy Database |
| cas-name | 3(2H)-Pyridazinone, 5-amino-4-chloro- None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.1192 | RDKit |
