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Molecule
3-Methyl-2-Pyrazinamine
CAS: 19838-08-5 · C5H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19838-08-5
- Molecular Formula
- C5H7N3
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
19838-08-5
SMILES
Cc1nccnc1N
InChI Key
VQPHZDDLWFHRHR-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3/c1-4-5(6)8-3-2-7-4/h2-3H,1H3,(H2,6,8)
Names and Synonyms
- 3-Methyl-2-Pyrazinamine Systematic Name
- 2-Pyrazinamine, 3-methyl- Synonym
- Pyrazine, 2-amino-3-methyl- Synonym
- Pyrazinamine, 3-methyl- Synonym
- 3-Methyl-2-pyrazinamine Synonym
- 2-Amino-3-methylpyrazine Synonym
- NSC 186054 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.132 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN=C(C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3/c1-4-5(6)8-3-2-7-4/h2-3H,1H3,(H2,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VQPHZDDLWFHRHR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-167 °C | CAS Common Chemistry |
| Name | 3-Methyl-2-pyrazinamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.8 Ų | RDKit |
| 50.74 Ų | chempirical lib | |
| LogP | 0.36722 | RDKit |
| 0.3672 | RDKit | |
| Molar Refractivity | 31.181399999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 109.06399722399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 109.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7N3.
