1-methyl-4-{6-thiatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidine; 2-hydroxybutanedioic acid

• ChemBase ID: 72658
• Molecular Formular: C23H27NO5S
• Molecular Mass: 429.52918
• Monoisotopic Mass: 429.16099397
• SMILES: C1(=C2CCN(CC2)C)c2c(CCc3c1cccc3)scc2.C(=O)(O)C(CC(=O)O)O
• Canonical SMILES: CN1CCC(=C2c3ccsc3CCc3c2cccc3)CC1.OC(=O)CC(C(=O)O)O
• InChI: InChI=1S/C19H21NS.C4H6O5/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18;5-2(4(8)9)1-3(6)7/h2-5,10,13H,6-9,11-12H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)
• InChIKey: IWAWCPZVTXCFKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{6-thiatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidine; 2-hydroxybutanedioic acid; 1-methyl-4-{6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidine; 2-hydroxybutanedioic acid
• IUPAC Traditional name: litec; malic acid
• Synonyms: 4-(9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene)-1-methylpiperidine 2-hydroxysuccinate; Sandomigran; pizotyline; Pizotifen malate

Database IDs

• CAS Number: 5189-11-7
• PubChem SID: 162037583
• PubChem CID: 168993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.054434
• LogD (pH = 7.4): 3.8149393
• Log P: 4.4922447
• Molar Refractivity: 101.1015 cm^3
• Polarizability: 34.915295 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: 2-hydroxy-succinic acid; Malate

DETAILS

Selleck Chemicals - S1394

Research Area: Neurological Disease
Biological Activity:
Pizotifen or pizotyline, is a benzocycloheptane based drug used as a medicine, primarily as a preventative to reduce the frequency of recurrent migraine headaches. [1]

REFERENCES

• http://en.wikipedia.org/wiki/Pizotifen