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3-Amino-6-Methoxypyridazine
CAS: 7252-84-8 | C5H7N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7252-84-8
Molecular Formula:
C5H7N3O
Molecular Weight:
125.131 g/mol
Names and Synonyms:
3-Amino-6-Methoxypyridazine
3-Pyridazinamine, 6-methoxy-
Pyridazine, 3-amino-6-methoxy-
6-Methoxy-3-pyridazinamine
3-Amino-6-methoxypyridazine
6-Methoxypyridazin-3-amine
NSC 73703
3-Methoxy-6-aminopyridazine
6-Amino-3-methoxypyridazine
(6-Methoxypyridazin-3-yl)amine
Identifiers:
SMILES:
COc1ccc(=N)[nH]n1
InChI:
InChI=1S/C5H7N3O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7)
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 | 125.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1N=C(N)C=CC1OC None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=YPWBPONDYDVMLX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 107 °C None | Legacy Database |
| cas-name | 3-Amino-6-methoxypyridazine None | Legacy Database |
| LogP | -0.10223000000000015 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.131 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.058911844 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 | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.76 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.994399999999995 | RDKit |
