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2-Hydroxy-4,6-Dimethylpyrimidine Hydrochloride
CAS: 34289-60-6 | C6H9ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34289-60-6
Molecular Formula:
C6H9ClN2O
Molecular Mass:
160.60 g/mol
Names and Synonyms:
2-Hydroxy-4,6-Dimethylpyrimidine Hydrochloride
2(1H)-Pyrimidinone, 4,6-dimethyl-, hydrochloride (1:1)
2(1H)-Pyrimidinone, 4,6-dimethyl-, monohydrochloride
2-Pyrimidinol, 4,6-dimethyl-, hydrochloride
2-Hydroxy-4,6-dimethylpyrimidine hydrochloride
4,6-Dimethyl-2(1H)-pyrimidinone hydrochloride
4,6-Dimethylpyrimidin-2-ol hydrochloride
Identifiers:
SMILES:
Cc1cc(C)nc(O)n1.Cl
InChI:
InChI=1S/C6H8N2O.ClH/c1-4-3-5(2)8-6(9)7-4;/h3H,1-2H3,(H,7,8,9);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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.60 g/mol | CAS Common Chemistry |
| 160.604 g/mol | RDKit | |
| 160.040340588 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N=C(C=C(N1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O.ClH/c1-4-3-5(2)8-6(9)7-4;/h3H,1-2H3,(H,7,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=IFXXETYYSLJRNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Hydroxy-4,6-dimethylpyrimidine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 1.22084 | RDKit |
| Molar Refractivity | 40.41880000000002 | RDKit |
