3-ethyl-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one hydrochloride

• ChemBase ID: 168760
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C1(CCCn2c1nc(c(c2=O)CC)C)O.Cl
• Canonical SMILES: CCc1c(C)nc2n(c1=O)CCCC2O.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-3-8-7(2)12-10-9(14)5-4-6-13(10)11(8)15;/h9,14H,3-6H2,1-2H3;1H
• InChIKey: WDKULAFZAKAIIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-9-hydroxy-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
• IUPAC Traditional name: 3-ethyl-9-hydroxy-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one hydrochloride
• Synonyms: 3-Ethyl-6,7,8,9-tetrahydro-9-hydroxy-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one Hydrochloride

Database IDs

• CAS Number: 849727-64-6
• PubChem SID: 162262892
• PubChem CID: 71316669

CALCULATED PROPERTIES

• Acid pKa: 13.742372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5572867
• LogD (pH = 7.4): 0.5572894
• Log P: 0.55728966
• Molar Refractivity: 58.0121 cm^3
• Polarizability: 21.863092 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E926300

Paliperidone (P141000) intermediate.

REFERENCES

• Rein, A., et al.: Curr. Opin. Drug Discovery Dev., 3, 734 (2000)