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Molecule
2-Amino-5-Bromo-3-Hydroxypyridine
CAS: 39903-01-0 · C5H5BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39903-01-0
- Molecular Formula
- C5H5BrN2O
- Molecular Mass
- 189.01 g/mol
Identifiers
CAS Registry Number
39903-01-0
SMILES
Nc1ncc(Br)cc1O
InChI Key
YQADLKDQAXAIKW-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrN2O/c6-3-1-4(9)5(7)8-2-3/h1-2,9H,(H2,7,8)
Names and Synonyms
- 2-Amino-5-Bromo-3-Hydroxypyridine Synonym
- 3-Pyridinol, 2-amino-5-bromo- Synonym
- 2-Amino-5-bromo-3-pyridinol Synonym
- 2-Amino-3-hydroxy-5-bromopyridine Synonym
- 2-Amino-5-bromo-3-hydroxypyridine Synonym
- 5-Bromo-3-hydroxy-2-aminopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.01 g/mol | CAS Common Chemistry |
| 189.012 g/mol | RDKit | |
| Canonical SMILES | BrC1=CN=C(N)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrN2O/c6-3-1-4(9)5(7)8-2-3/h1-2,9H,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=YQADLKDQAXAIKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | 2-Amino-5-bromo-3-hydroxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.14 Ų | RDKit |
| 58.61 Ų | chempirical lib | |
| LogP | 1.1319 | RDKit |
| Molar Refractivity | 38.0142 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 187.95852488 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.
External Resources
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MW = 189.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5BrN2O.
