5-acetyl-4-methyl-1,2-dihydropyrimidin-2-one hydrochloride

• ChemBase ID: 55337
• Molecular Formular: C7H9ClN2O2
• Molecular Mass: 188.61156
• Monoisotopic Mass: 188.03525522
• SMILES: c1(nc(=O)[nH]cc1C(=O)C)C.Cl
• Canonical SMILES: CC(=O)c1c[nH]c(=O)nc1C.Cl
• InChI: InChI=1S/C7H8N2O2.ClH/c1-4-6(5(2)10)3-8-7(11)9-4;/h3H,1-2H3,(H,8,9,11);1H
• InChIKey: DFSOLCICOFOWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-4-methyl-1,2-dihydropyrimidin-2-one hydrochloride
• IUPAC Traditional name: 5-acetyl-4-methyl-1H-pyrimidin-2-one hydrochloride
• Synonyms: 5-Acetyl-4-methylpyrimidin-2(1H)-one hydrochloride

Database IDs

• MDL Number: MFCD16039359
• PubChem SID: 162060100
• PubChem CID: 50998526

CALCULATED PROPERTIES

• Acid pKa: 9.812786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47348148
• LogD (pH = 7.4): -0.4749469
• Log P: -0.47346273
• Molar Refractivity: 39.1807 cm^3
• Polarizability: 14.712986 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false