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2(1H)-Pyrimidinone, Hydrochloride (1:1)
CAS: 38353-09-2 | C4H5ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38353-09-2
Molecular Formula:
C4H5ClN2O
Molecular Weight:
132.54999999999998 g/mol
Names and Synonyms:
2(1H)-Pyrimidinone, Hydrochloride (1:1)
2(1H)-Pyrimidinone, hydrochloride (1:1)
2(1H)-Pyrimidinone, monohydrochloride
2-Pyrimidinol, hydrochloride
2-Hydroxypyrimidine hydrochloride
2-Pyrimidinone hydrochloride
Pyrimidin-2-one monohydrochloride
2-Hydroxypyrimidine monohydrochloride
1,2-Dihydropyrimidin-2-one hydrochloride
Identifiers:
SMILES:
Cl.Oc1ncccn1
InChI:
InChI=1S/C4H4N2O.ClH/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 | 132.54999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.00904046 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6039999999999996 | RDKit |
| molecular_mass | 132.55 g/mol | Legacy Database |
| cas-canonical-smile | Cl.O=C1N=CC=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4N2O.ClH/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H None | Legacy Database |
| cas-inchi-key | InChIKey=IAJINJSFYTZPEJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 203-205 °C None | Legacy Database |
| cas-name | 2(1H)-Pyrimidinone, hydrochloride (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.944799999999997 | RDKit |
