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Molecule
5-Bromo-3,4-Pyridinediamine
CAS: 4635-08-9 · C5H6BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4635-08-9
- Molecular Formula
- C5H6BrN3
- Molecular Mass
- 188.03 g/mol
Identifiers
CAS Registry Number
4635-08-9
SMILES
N=c1c(N)c[nH]cc1Br
InChI Key
CMFSWSZEHYPECE-UHFFFAOYSA-N
InChI
InChI=1S/C5H6BrN3/c6-3-1-9-2-4(7)5(3)8/h1-2H,7H2,(H2,8,9)
Names and Synonyms
- 5-Bromo-3,4-Pyridinediamine Systematic Name
- 3,4-Pyridinediamine, 5-bromo- Synonym
- Pyridine, 3,4-diamino-5-bromo- Synonym
- 5-Bromo-3,4-pyridinediamine Synonym
- 3-Bromopyridine-4,5-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.03 g/mol | CAS Common Chemistry |
| 188.02799999999996 g/mol | RDKit | |
| 188.028 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 |
| 0.8389 | RDKit | |
| Molar Refractivity | 38.7598 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.974509292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 188.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6BrN3.
