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Molecule
3-Bromo-5-Methyl-4-Pyridinamine
CAS: 97944-43-9 · C6H7BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97944-43-9
- Molecular Formula
- C6H7BrN2
- Molecular Mass
- 187.04 g/mol
Identifiers
CAS Registry Number
97944-43-9
SMILES
Cc1c[nH]cc(Br)c1=N
InChI Key
GUAFGBUKLIFASX-UHFFFAOYSA-N
InChI
InChI=1S/C6H7BrN2/c1-4-2-9-3-5(7)6(4)8/h2-3H,1H3,(H2,8,9)
Names and Synonyms
- 3-Bromo-5-Methyl-4-Pyridinamine Systematic Name
- 4-Pyridinamine, 3-bromo-5-methyl- Synonym
- 3-Bromo-5-methyl-4-pyridinamine Synonym
- 4-Amino-5-bromo-3-methylpyridine Synonym
- 3-Bromo-5-methyl-1,4-dihydropyridin-4-imine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.04 g/mol | CAS Common Chemistry |
| 187.04000000000002 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 |
| 1.5651 | RDKit | |
| Molar Refractivity | 39.0844 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 185.979260324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 187.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7BrN2.
