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2,3-Diamino-5-Bromopyridine
CAS: 38875-53-5 | C5H6BrN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38875-53-5
Molecular Formula:
C5H6BrN3
Molecular Mass:
188.03 g/mol
Names and Synonyms:
2,3-Diamino-5-Bromopyridine
2,3-Pyridinediamine, 5-bromo-
Pyridine, 2,3-diamino-5-bromo-
5-Bromo-2,3-pyridinediamine
2,3-Diamino-5-bromopyridine
5-Bromo-2,3-diaminopyridine
Identifiers:
SMILES:
Nc1cc(Br)cnc1N
InChI:
InChI=1S/C5H6BrN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9)
Key Properties
Boiling Point
180 °C @ Press: 5 x 10-3-0.01 Torr
CAS Common Chemistry
Melting Point
214-215 °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 |
| 188.02800000000002 g/mol | RDKit | |
| 186.974509292 g/mol | RDKit | |
| 188.028 g/mol | RDKit | |
| Boiling Point | 180 °C @ Press: 5 x 10-3-0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CN=C(N)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H6BrN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=YRGMYJUKFJPNPD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-215 °C | CAS Common Chemistry |
| Name | 2,3-Diamino-5-bromopyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| 4 | chempirical lib | |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.92999999999999 Ų | RDKit |
| 64.93 Ų | RDKit | |
| 64.4 Ų | chempirical lib | |
| LogP | 1.0085000000000002 | RDKit |
| 1.0085 | RDKit | |
| 0.62 | chempirical lib | |
| Molar Refractivity | 40.761799999999994 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C5H6BrN3
