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Molecule
2(1H)-Pyrimidinone, Hydrochloride (1:1)
CAS: 38353-09-2 · C4H5ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38353-09-2
- Molecular Formula
- C4H5ClN2O
- Molecular Mass
- 132.55 g/mol
Identifiers
CAS Registry Number
38353-09-2
SMILES
Cl.Oc1ncccn1
InChI Key
IAJINJSFYTZPEJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H4N2O.ClH/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H
Names and Synonyms
- 2(1H)-Pyrimidinone, Hydrochloride (1:1) Synonym
- 2(1H)-Pyrimidinone, hydrochloride (1:1) Synonym
- 2(1H)-Pyrimidinone, monohydrochloride Synonym
- 2-Pyrimidinol, hydrochloride Synonym
- 2-Hydroxypyrimidine hydrochloride Synonym
- 2-Pyrimidinone hydrochloride Synonym
- Pyrimidin-2-one monohydrochloride Synonym
- 2-Hydroxypyrimidine monohydrochloride Synonym
- 1,2-Dihydropyrimidin-2-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.55 g/mol | CAS Common Chemistry |
| 132.54999999999998 g/mol | RDKit | |
| 132.547 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=CC=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4N2O.ClH/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H | CAS Common Chemistry |
| InChI Key | InChIKey=IAJINJSFYTZPEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-205 °C | CAS Common Chemistry |
| Name | 2(1H)-Pyrimidinone, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 0.6039999999999996 | RDKit |
| 0.604 | RDKit | |
| Molar Refractivity | 30.944799999999997 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 132.00904046 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 132.55 g/mol. Edit any field — others recompute live.
