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2,5-Dibromo-3-Pyridinamine
CAS: 90902-84-4 | C5H4Br2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90902-84-4
Molecular Formula:
C5H4Br2N2
Molecular Mass:
251.91 g/mol
Names and Synonyms:
2,5-Dibromo-3-Pyridinamine
3-Pyridinamine, 2,5-dibromo-
2,5-Dibromo-3-pyridinamine
2,5-Dibromo-3-aminopyridine
2,5-Dibromopyridin-3-ylamine
2,5-Dibromopyridin-3-amine
Identifiers:
SMILES:
Nc1cc(Br)cnc1Br
InChI:
InChI=1S/C5H4Br2N2/c6-3-1-4(8)5(7)9-2-3/h1-2H,8H2
Key Properties
Melting Point
153 °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 | 251.91 g/mol | CAS Common Chemistry |
| 251.90900000000002 g/mol | RDKit | |
| 249.874122328 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=C(Br)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H4Br2N2/c6-3-1-4(8)5(7)9-2-3/h1-2H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VHGBUYMPBFPXQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | 2,5-Dibromo-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 | 2.1888000000000005 | RDKit |
| Molar Refractivity | 44.0494 | RDKit |
