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3-Methyl-2-Pyrazinamine
CAS: 19838-08-5 | C5H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19838-08-5
Molecular Formula:
C5H7N3
Molecular Weight:
109.132 g/mol
Names and Synonyms:
3-Methyl-2-Pyrazinamine
NSC 186054
2-Amino-3-methylpyrazine
3-Methyl-2-pyrazinamine
Pyrazinamine, 3-methyl-
Pyrazine, 2-amino-3-methyl-
2-Pyrazinamine, 3-methyl-
Identifiers:
SMILES:
Cc1nccnc1N
InChI:
InChI=1S/C5H7N3/c1-4-5(6)8-3-2-7-4/h2-3H,1H3,(H2,6,8)
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 | 109.13 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CN=C(C1N)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7N3/c1-4-5(6)8-3-2-7-4/h2-3H,1H3,(H2,6,8) None | Legacy Database |
| cas-inchi-key | InChIKey=VQPHZDDLWFHRHR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 165-167 °C None | Legacy Database |
| cas-name | 3-Methyl-2-pyrazinamine None | Legacy Database |
| LogP | 0.36722 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.132 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 109.06399722399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 51.8 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.181399999999993 | RDKit |
