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2(1H)-Pyrimidinone, 6-Methyl-, Hydrochloride (1:1)
CAS: 5348-51-6 | C5H7ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5348-51-6
Molecular Formula:
C5H7ClN2O
Molecular Weight:
146.57700000000003 g/mol
Names and Synonyms:
2(1H)-Pyrimidinone, 6-Methyl-, Hydrochloride (1:1)
2(1H)-Pyrimidinone, 6-methyl-, hydrochloride (1:1)
2(1H)-Pyrimidinone, 4-methyl-, monohydrochloride
4-Methyl-2-pyrimidinol monohydrochloride
2-Hydroxy-4-methylpyrimidine hydrochloride
4-Methyl-2(1H)-pyrimidinone hydrochloride
4-Methyl-1H-pyrimidin-2-one hydrochloride
4-Methylpyrimidin-2-ol hydrochloride
Identifiers:
SMILES:
Cc1ccnc(O)n1.Cl
InChI:
InChI=1S/C5H6N2O.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H
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 | 146.58 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C1N=CC=C(N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2O.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H None | Legacy Database |
| cas-inchi-key | InChIKey=FDRYQDWXFZBBAD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 246 °C (decomp) None | Legacy Database |
| cas-name | 2(1H)-Pyrimidinone, 6-methyl-, hydrochloride (1:1) None | Legacy Database |
| LogP | 0.9124199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.57700000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.024690524 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 | 1 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 | 46.010000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.6818 | RDKit |
