3-{2-[4-(6-hydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 166279
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: C1CCn2c(C1)nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)O)C
• Canonical SMILES: Oc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C23H28N4O3/c1-15-18(23(29)27-10-3-2-4-21(27)24-15)9-13-26-11-7-16(8-12-26)22-19-6-5-17(28)14-20(19)30-25-22/h5-6,14,16,28H,2-4,7-13H2,1H3
• InChIKey: KMZACMPMNDRKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(6-hydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[4-(6-hydroxy-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 6,7,8,9-Tetrahydro-3-[2-[4-(6-hydroxy-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; 6-Desfluoro-6-hydroxy Risperidone

Database IDs

• CAS Number: 106266-11-9
• PubChem SID: 162260412
• PubChem CID: 21275422

CALCULATED PROPERTIES

• Acid pKa: 9.188534
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.88103634
• LogD (pH = 7.4): 0.7960254
• Log P: 1.6733178
• Molar Refractivity: 116.3137 cm^3
• Polarizability: 44.85246 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Solid
• Melting Point: 247-250°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D289970

A Risperidone derivative. An impurity of Risperidone (R525000).

REFERENCES

• Novick, W.J., et al.: J. Med. Chem., 25, 36 (1982)