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Molecule
4-Amino-3-Hydroxypyridine
CAS: 52334-53-9 · C5H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52334-53-9
- Molecular Formula
- C5H6N2O
- Molecular Mass
- 110.12 g/mol
Identifiers
CAS Registry Number
52334-53-9
SMILES
N=c1cc[nH]cc1O
InChI Key
DBDKLFOUWUHPDW-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)
Names and Synonyms
- 4-Amino-3-Hydroxypyridine Systematic Name
- 3-Pyridinol, 4-amino- Synonym
- 4-Amino-3-pyridinol Synonym
- 3-Hydroxy-4-aminopyridine Synonym
- 4-Amino-3-hydroxypyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.12 g/mol | CAS Common Chemistry |
| 110.11599999999997 g/mol | RDKit | |
| 110.116 g/mol | RDKit | |
| Canonical SMILES | OC=1C=NC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=DBDKLFOUWUHPDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240-242 °C @ Solvent: Ethanol, Ligroine | CAS Common Chemistry |
| Name | 4-Amino-3-hydroxypyridine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 59.870000000000005 Ų | RDKit |
| 59.87 Ų | RDKit | |
| LogP | 0.19977000000000006 | RDKit |
| 0.1998 | RDKit | |
| Molar Refractivity | 28.312199999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 110.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 110.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2O.
