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3-Bromo-5-Methyl-4-Pyridinamine
CAS: 97944-43-9 | C6H7BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97944-43-9
Molecular Formula:
C6H7BrN2
Molecular Mass:
187.04 g/mol
Names and Synonyms:
3-Bromo-5-Methyl-4-Pyridinamine
4-Pyridinamine, 3-bromo-5-methyl-
3-Bromo-5-methyl-4-pyridinamine
4-Amino-5-bromo-3-methylpyridine
3-Bromo-5-methyl-1,4-dihydropyridin-4-imine
Identifiers:
SMILES:
Cc1c[nH]cc(Br)c1=N
InChI:
InChI=1S/C6H7BrN2/c1-4-2-9-3-5(7)6(4)8/h2-3H,1H3,(H2,8,9)
Key Properties
Melting Point
115.0 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.04 g/mol | CAS Common Chemistry |
| 187.04000000000002 g/mol | RDKit | |
| 185.979260324 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=CC(=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BrN2/c1-4-2-9-3-5(7)6(4)8/h2-3H,1H3,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GUAFGBUKLIFASX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115.0 °C | CAS Common Chemistry |
| Name | 3-Bromo-5-methyl-4-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.64 Ų | RDKit |
| LogP | 1.5650899999999999 | RDKit |
| Molar Refractivity | 39.0844 | RDKit |
