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4-Amino-5-Methyl-2(1H)-Pyridinone
CAS: 95306-64-2 | C6H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95306-64-2
Molecular Formula:
C6H8N2O
Molecular Weight:
124.14299999999999 g/mol
Names and Synonyms:
4-Amino-5-Methyl-2(1H)-Pyridinone
2-Hydroxy-4-amino-5-methylpyridine
4-Amino-5-methyl-2(1H)-pyridinone
2(1H)-Pyridinone, 4-amino-5-methyl-
Identifiers:
SMILES:
Cc1cnc(O)cc1N
InChI:
InChI=1S/C6H8N2O/c1-4-3-8-6(9)2-5(4)7/h2-3H,1H3,(H3,7,8,9)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 124.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=C(N)C(=CN1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O/c1-4-3-8-6(9)2-5(4)7/h2-3H,1H3,(H3,7,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=SSQZBQXJYGNUSC-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Amino-5-methyl-2(1H)-pyridinone None | Legacy Database |
| LogP | 0.6778200000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.14299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.063662876 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 | 59.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.051199999999994 | RDKit |
