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6-Bromo-2-Methyl-3-Pyridinamine
CAS: 126325-47-1 | C6H7BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
126325-47-1
Molecular Formula:
C6H7BrN2
Molecular Mass:
187.04 g/mol
Names and Synonyms:
6-Bromo-2-Methyl-3-Pyridinamine
3-Pyridinamine, 6-bromo-2-methyl-
6-Bromo-2-methyl-3-pyridinamine
3-Amino-6-bromo-2-methylpyridine
(6-Bromo-2-methylpyridin-3-yl)amine
2-Methyl-3-amino-6-bromopyridine
6-Bromo-2-methylpyridin-3-amine
Identifiers:
SMILES:
Cc1nc(Br)ccc1N
InChI:
InChI=1S/C6H7BrN2/c1-4-5(8)2-3-6(7)9-4/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 | BrC=1N=C(C(N)=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BrN2/c1-4-5(8)2-3-6(7)9-4/h2-3H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBTQJSZELCWGCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-2-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 | 41.08640000000001 | RDKit |
