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Ziprasidone amino acid

CAT: 0013-GTR19222224-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19222224-01Size:1 mg
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Description
Ziprasidone amino acid (Ziprasidone Impurity C) is a dual 5-HT and dopamine receptor antagonist with demonstrated antipsychotic activity. This impurity is utilized in pharmacological research for studying drug metabolism, stability, and the in vitro characterization of receptor binding profiles associated with ziprasidone.
CAS Number
1159977-64-6
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
C (CC1=CC (CC (O) =O) =C (N) C=C1Cl) N2CCN (C=3C=4C (SN3) =CC=CC4) CC2
Molecular Formula
C21H23ClN4O2S
Molecular Weight
430.95
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1,2-Seco-ziprasidone
CAS Number1159977-64-6
PubChem CID46783272
IUPAC Name2-[2-amino-5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4-chlorophenyl]acetic acid
Molecular FormulaC21H23ClN4O2S
Molecular Weight431.0
XLogP1.7
Topological Polar Surface Area111
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity563
SMILES
C1CN(CCN1CCC2=CC(=C(C=C2Cl)N)CC(=O)O)C3=NSC4=CC=CC=C43
InChI
InChI=1S/C21H23ClN4O2S/c22-17-13-18(23)15(12-20(27)28)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)29-24-21/h1-4,11,13H,5-10,12,23H2,(H,27,28)
InChIKey
VMQKWKNTSXIWGW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Seco-ziprasidone
CAS: 1159977-64-6
CID: 46783272
Formula: C21H23ClN4O2S
MW: 431.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.0
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass430.1230249
Monoisotopic Mass430.1230249
Topological Polar Surface Area111 Ų
Heavy Atom Count29
Formal Charge0
Complexity563
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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