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

• ChemBase ID: 177560
• Molecular Formular: C23H27FN4O3
• Molecular Mass: 426.4838832
• Monoisotopic Mass: 426.20671896
• SMILES: C1CCn2c(C1)nc(c(c2=O)CCN1CCC(CC1)c1[n+](oc2c1ccc(c2)F)[O-])C
• Canonical SMILES: Fc1ccc2c(c1)o[n+](c2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2)[O-]
• InChI: InChI=1S/C23H27FN4O3/c1-15-18(23(29)27-10-3-2-4-21(27)25-15)9-13-26-11-7-16(8-12-26)22-19-6-5-17(24)14-20(19)31-28(22)30/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: FPKJDGJFFARVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-[1-(2-{2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-4-yl]-1,2-benzoxazol-2-ium-2-olate
• IUPAC Traditional name: 6-fluoro-3-[1-(2-{2-methyl-4-oxo-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-4-yl]-1,2-benzoxazol-2-ium-2-olate
• Synonyms: 3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl-2-oxido)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one; Risperidone Isoxazole-N-oxide

Database IDs

• PubChem SID: 164233470
• PubChem CID: 71752086

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.94006133
• LogD (pH = 7.4): 0.8532009
• Log P: 2.131
• Molar Refractivity: 137.9525 cm^3
• Polarizability: 44.41118 Å^3
• Polar Surface Area: 74.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 140-143°C (dec.)

Safety Information

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

DETAILS

Toronto Research Chemicals - R525030

Risperidone Isoxazole-N-oxide is a Risperidone (R525000) impurity.