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Risperidone E-Oxime

CAT: 0572-TRC-R525015-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R525015-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
691007-09-7
Synonyms
3-[2-[4-[(E)-(2,4-Difluorophenyl)(hydroxyimino)methyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one; Risperidone Imp. A (EP); Risperidone Impurity A
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC1=C(CCN2CCC(CC2)\C(=N/O)\c3ccc(F)cc3F)C(=O)N4CCCCC4=N1
Molecular Formula
C23 H28 F2 N4 O2
Molecular Weight
430.49
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+
Additionnal Information
IUPAC name: 3-[2-[4-[(E)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Risperidone E-oxime
CAS Number691007-09-7
PubChem CID46782889
IUPAC Name3-[2-[4-[(E)-C-(2,4-difluorophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
Molecular FormulaC23H28F2N4O2
Molecular Weight430.5
XLogP2.9
Topological Polar Surface Area68.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity774
SMILES
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)/C(=N\O)/C4=C(C=C(C=C4)F)F
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
Chemical Structure
2D Structure
2D structure of Risperidone E-oxime
CAS: 691007-09-7
CID: 46782889
Formula: C23H28F2N4O2
MW: 430.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.5
XLogP32.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass430.21803247
Monoisotopic Mass430.21803247
Topological Polar Surface Area68.5 Ų
Heavy Atom Count31
Formal Charge0
Complexity774
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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