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4-Amino-3-Hydroxypyridine
CAS: 52334-53-9 | C5H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52334-53-9
Molecular Formula:
C5H6N2O
Molecular Weight:
110.11599999999997 g/mol
Names and Synonyms:
4-Amino-3-Hydroxypyridine
4-Amino-3-hydroxypyridine
3-Hydroxy-4-aminopyridine
4-Amino-3-pyridinol
3-Pyridinol, 4-amino-
Identifiers:
SMILES:
N=c1cc[nH]cc1O
InChI:
InChI=1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7)
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.11599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 59.870000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.19977000000000006 | RDKit |
| molecular_mass | 110.12 g/mol | Legacy Database |
| cas-canonical-smile | OC=1C=NC=CC1N None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O/c6-4-1-2-7-3-5(4)8/h1-3,8H,(H2,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=DBDKLFOUWUHPDW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 240-242 °C @ Solvent: Ethanol, Ligroine None | Legacy Database |
| cas-name | 4-Amino-3-hydroxypyridine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.312199999999997 | RDKit |
