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Molecule
3-Amino-6-Methoxypyridazine
CAS: 7252-84-8 · C5H7N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7252-84-8
- Molecular Formula
- C5H7N3O
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
7252-84-8
SMILES
COc1ccc(=N)[nH]n1
InChI Key
YPWBPONDYDVMLX-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7)
Names and Synonyms
- 3-Amino-6-Methoxypyridazine Synonym
- 3-Pyridazinamine, 6-methoxy- Synonym
- Pyridazine, 3-amino-6-methoxy- Synonym
- 6-Methoxy-3-pyridazinamine Synonym
- 3-Amino-6-methoxypyridazine Synonym
- 6-Methoxypyridazin-3-amine Synonym
- NSC 73703 Synonym
- 3-Methoxy-6-aminopyridazine Synonym
- 6-Amino-3-methoxypyridazine Synonym
- (6-Methoxypyridazin-3-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.131 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(N)C=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3O/c1-9-5-3-2-4(6)7-8-5/h2-3H,1H3,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=YPWBPONDYDVMLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107 °C | CAS Common Chemistry |
| Name | 3-Amino-6-methoxypyridazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.76 Ų | RDKit |
| LogP | -0.10223000000000015 | RDKit |
| -0.1022 | RDKit | |
| Molar Refractivity | 30.994399999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 125.058911844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3O.
