1,2-dihydropyrimidin-2-one hydrochloride

• ChemBase ID: 255869
• Molecular Formular: C4H5ClN2O
• Molecular Mass: 132.5483
• Monoisotopic Mass: 132.00904047
• SMILES: c1(=O)nccc[nH]1.Cl
• Canonical SMILES: O=c1nccc[nH]1.Cl
• InChI: InChI=1S/C4H4N2O.ClH/c7-4-5-2-1-3-6-4;/h1-3H,(H,5,6,7);1H
• InChIKey: IAJINJSFYTZPEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydropyrimidin-2-one hydrochloride
• IUPAC Traditional name: 2-pyrimidone hydrochloride
• Synonyms: 1,2-dihydropyrimidin-2-one hydrochloride

Database IDs

• MDL Number: MFCD00012781
• PubChem SID: 164311779
• PubChem CID: 122774

CALCULATED PROPERTIES

• Acid pKa: 10.091056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6464182
• LogD (pH = 7.4): -0.64718926
• Log P: -0.6464065
• Molar Refractivity: 25.0788 cm^3
• Polarizability: 9.101085 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -1.619

Product Information

• Purity: 95%