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5-Bromo-3,4-Pyridinediamine
CAS: 4635-08-9 | C5H6BrN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4635-08-9
Molecular Formula:
C5H6BrN3
Molecular Mass:
188.03 g/mol
Names and Synonyms:
5-Bromo-3,4-Pyridinediamine
3,4-Pyridinediamine, 5-bromo-
Pyridine, 3,4-diamino-5-bromo-
5-Bromo-3,4-pyridinediamine
3-Bromopyridine-4,5-diamine
Identifiers:
SMILES:
N=c1c(N)c[nH]cc1Br
InChI:
InChI=1S/C5H6BrN3/c6-3-1-9-2-4(7)5(3)8/h1-2H,7H2,(H2,8,9)
Key Properties
Melting Point
121-123 °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 | 188.03 g/mol | CAS Common Chemistry |
| 188.02799999999996 g/mol | RDKit | |
| 186.974509292 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=CC(N)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H6BrN3/c6-3-1-9-2-4(7)5(3)8/h1-2H,7H2,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=CMFSWSZEHYPECE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121-123 °C | CAS Common Chemistry |
| Name | 5-Bromo-3,4-pyridinediamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.66 Ų | RDKit |
| LogP | 0.8388699999999996 | RDKit |
| Molar Refractivity | 38.7598 | RDKit |
