3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 174212
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: c1cc(cn2c1nc(c(c2=O)CCN1CCC(CC1)c1noc2c1ccc(c2)F)C)C
• Canonical SMILES: Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)cc(cc2)C
• InChI: InChI=1S/C24H25FN4O2/c1-15-3-6-22-26-16(2)19(24(30)29(22)14-15)9-12-28-10-7-17(8-11-28)23-20-5-4-18(25)13-21(20)31-27-23/h3-6,13-14,17H,7-12H2,1-2H3
• InChIKey: UVJBJGOMUWKXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2,7-dimethylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 7-Methyl-5,6,7,8-tetradehydrorisperidone, 3-[2-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one; Methyl 5,6,7,8-Tetradehydro Risperidone

Database IDs

• CAS Number: 106266-08-4
• PubChem SID: 164230122
• PubChem CID: 14372034

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.05919082
• LogD (pH = 7.4): 1.6190176
• Log P: 3.0228848
• Molar Refractivity: 120.0176 cm^3
• Polarizability: 45.261375 Å^3
• Polar Surface Area: 61.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Off-White Solid
• Melting Point: 179-181°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M325962

An internal standard for Risperidone (R525000).

REFERENCES

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