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Molecule
3-Pyridazinamine
CAS: 5469-70-5 · C4H5N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5469-70-5
- Molecular Formula
- C4H5N3
- Molecular Mass
- 95.11 g/mol
Identifiers
CAS Registry Number
5469-70-5
SMILES
N=c1cccn[nH]1
InChI Key
LETVJWLLIMJADE-UHFFFAOYSA-N
InChI
InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)
Names and Synonyms
- 3-Pyridazinamine Systematic Name
- 3-Pyridazinamine Synonym
- Pyridazine, 3-amino- Synonym
- 3-Aminopyridazine Synonym
- 2,3-Dihydro-3-iminopyridazine Synonym
- NSC 25228 Synonym
- (Pyridazin-3-yl)amine Synonym
- Pyridazin-3-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 95.11 g/mol | CAS Common Chemistry |
| 95.105 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(N)C=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=LETVJWLLIMJADE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C | CAS Common Chemistry |
| Name | 3-Pyridazinamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | -0.11083000000000015 | RDKit |
| -0.1108 | RDKit | |
| Molar Refractivity | 24.442399999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 95.04834715999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 95.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5N3.
