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2-Bromo-4-Methyl-3-Pyridinamine
CAS: 126325-50-6 | C6H7BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126325-50-6
Molecular Formula:
C6H7BrN2
Molecular Mass:
187.04 g/mol
Names and Synonyms:
2-Bromo-4-Methyl-3-Pyridinamine
3-Pyridinamine, 2-bromo-4-methyl-
2-Bromo-4-methyl-3-pyridinamine
3-Amino-2-bromo-4-methylpyridine
2-Bromo-3-amino-4-methylpyridine
3-Amino-2-bromo-4-picoline
Identifiers:
SMILES:
Cc1ccnc(Br)c1N
InChI:
InChI=1S/C6H7BrN2/c1-4-2-3-9-6(7)5(4)8/h2-3H,8H2,1H3
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 |
| 185.979260324 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=CC(=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BrN2/c1-4-2-3-9-6(7)5(4)8/h2-3H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQGNAHOAQQVKDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-methyl-3-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| LogP | 1.7347199999999998 | RDKit |
| Molar Refractivity | 41.086400000000005 | RDKit |
