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5-Bromo-1H-Pyrazolo[3,4-B]Pyridin-3-Amine
CAS: 405224-24-0 | C6H5BrN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
405224-24-0
Molecular Formula:
C6H5BrN4
Molecular Mass:
213.04 g/mol
Names and Synonyms:
5-Bromo-1H-Pyrazolo[3,4-B]Pyridin-3-Amine
1H-Pyrazolo[3,4-b]pyridin-3-amine, 5-bromo-
5-Bromo-1H-pyrazolo[3,4-b]pyridin-3-amine
Identifiers:
SMILES:
Nc1[nH]nc2ncc(Br)cc12
InChI:
InChI=1S/C6H5BrN4/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H3,8,9,10,11)
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 | 213.04 g/mol | CAS Common Chemistry |
| 213.03799999999998 g/mol | RDKit | |
| 211.96975826 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=NC=2NN=C(N)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN4/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H3,8,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=SSNUTEUZXZIYTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-1H-pyrazolo[3,4-b]pyridin-3-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.59 Ų | RDKit |
| LogP | 1.3025999999999998 | RDKit |
| Molar Refractivity | 46.001099999999994 | RDKit |
