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Molecule
2(1H)-Pyrimidinone, 6-Methyl-, Hydrochloride (1:1)
CAS: 5348-51-6 · C5H7ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5348-51-6
- Molecular Formula
- C5H7ClN2O
- Molecular Mass
- 146.58 g/mol
Identifiers
CAS Registry Number
5348-51-6
SMILES
Cc1ccnc(O)n1.Cl
InChI Key
FDRYQDWXFZBBAD-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H
Names and Synonyms
- 2(1H)-Pyrimidinone, 6-Methyl-, Hydrochloride (1:1) Synonym
- 2(1H)-Pyrimidinone, 6-methyl-, hydrochloride (1:1) Synonym
- 2(1H)-Pyrimidinone, 4-methyl-, monohydrochloride Synonym
- 4-Methyl-2-pyrimidinol monohydrochloride Synonym
- 2-Hydroxy-4-methylpyrimidine hydrochloride Synonym
- 4-Methyl-2(1H)-pyrimidinone hydrochloride Synonym
- 4-Methyl-1H-pyrimidin-2-one hydrochloride Synonym
- 4-Methylpyrimidin-2-ol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.58 g/mol | CAS Common Chemistry |
| 146.57700000000003 g/mol | RDKit | |
| 146.577 g/mol | RDKit | |
| 146.574 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=CC=C(N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2O.ClH/c1-4-2-3-6-5(8)7-4;/h2-3H,1H3,(H,6,7,8);1H | CAS Common Chemistry |
| InChI Key | InChIKey=FDRYQDWXFZBBAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246 °C (decomp) | CAS Common Chemistry |
| Name | 2(1H)-Pyrimidinone, 6-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.9124199999999998 | RDKit |
| 0.9124 | RDKit | |
| Molar Refractivity | 35.6818 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 146.024690524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 146.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7ClN2O.
