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2(1H)-Pyridinone, 6-Hydroxy-, Hydrochloride (1:1)
CAS: 10357-84-3 | C5H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10357-84-3
Molecular Formula:
C5H6ClNO2
Molecular Weight:
147.561 g/mol
Names and Synonyms:
2(1H)-Pyridinone, 6-Hydroxy-, Hydrochloride (1:1)
2,6-Dihydroxypyridine hydrochloride
2(1H)-Pyridinone, 6-hydroxy-, hydrochloride
2(1H)-Pyridinone, 6-hydroxy-, hydrochloride (1:1)
2,6-Pyridinediol, hydrochloride
6-Hydroxy-2-oxopyridinium chloride
Identifiers:
SMILES:
Cl.Oc1cccc(O)n1
InChI:
InChI=1S/C5H5NO2.ClH/c7-4-2-1-3-5(8)6-4;/h1-3H,(H2,6,7,8);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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| 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 | 147.561 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.008706112 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 53.35 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9145999999999994 | RDKit |
| molecular_mass | 147.56 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C1C=CC=C(O)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H5NO2.ClH/c7-4-2-1-3-5(8)6-4;/h1-3H,(H2,6,7,8);1H None | Legacy Database |
| cas-inchi-key | InChIKey=HNWWAWKDVFVJRG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2(1H)-Pyridinone, 6-hydroxy-, hydrochloride (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.814600000000006 | RDKit |
