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

• ChemBase ID: 177557
• Molecular Formular: C23H28F2N4O2
• Molecular Mass: 430.4908264
• Monoisotopic Mass: 430.2180326
• SMILES: C1CCCn2c1nc(c(c2=O)CCN1CCC(CC1)/C(=N\O)/c1ccc(cc1F)F)C
• Canonical SMILES: O/N=C(/c1ccc(cc1F)F)\C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C23H28F2N4O2/c1-15-18(23(30)29-10-3-2-4-21(29)26-15)9-13-28-11-7-16(8-12-28)22(27-31)19-6-5-17(24)14-20(19)25/h5-6,14,16,31H,2-4,7-13H2,1H3/b27-22+
• InChIKey: BRCINVRBDDVLDW-HPNDGRJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[(1E)-(2,4-difluorophenyl)(hydroxyimino)methyl]piperidin-1-yl}ethyl)-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-{4-[(1E)-(2,4-difluorophenyl)(hydroxyimino)methyl]piperidin-1-yl}ethyl)-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-[2-[4-[(E)-(2,4-Difluorophenyl)(hydroxyimino)methyl]-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; Risperidone E-Oxime Impurity

Database IDs

• CAS Number: 691007-09-7
• PubChem SID: 164233467
• PubChem CID: 46782889

CALCULATED PROPERTIES

• Acid pKa: 7.4972105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.054519277
• LogD (pH = 7.4): 1.474611
• Log P: 1.6759118
• Molar Refractivity: 116.6289 cm^3
• Polarizability: 43.44894 Å^3
• Polar Surface Area: 68.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White PowderLight Beige Solid
• Melting Point: 158-161°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - R525015

Risperidone E-Oxime is an impurity of Risperidone (R525000). Risperidone impurity per USP.

REFERENCES

• Jannssen, P.A.J., et al.: J. Pharmacol. Exp. Ther., 244, 685 (1988)
• Gelders, Y.G., et al.: Pharmacopsychiatry, 23, 206 (1988)
• Green, B.: Curr. Med. Res. Opin., 16, 57 (2000)