1-{6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl}-4-methylpiperazine; but-2-enedioic acid

• ChemBase ID: 105669
• Molecular Formular: C23H25ClN2O4S
• Molecular Mass: 460.9736
• Monoisotopic Mass: 460.12235597
• SMILES: CN1CCN(CC1)C1Cc2c(Sc3c1cc(Cl)cc3)cccc2.OC(=O)/C=C/C(=O)O
• Canonical SMILES: CN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(Cl)cc2.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C19H21ClN2S.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,13,17H,8-12H2,1H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: GWKBZIADWSOIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl}-4-methylpiperazine; but-2-enedioic acid
• IUPAC Traditional name: 1-{6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl}-4-methylpiperazine; butenedioic acid
• Synonyms: OCTOCLOTHEPIN MALEATE SALT

Database IDs

• CAS Number: 4789-68-8
• PubChem SID: 162092819
• PubChem CID: 6445807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1431653
• LogD (pH = 7.4): 3.912068
• Log P: 4.654212
• Molar Refractivity: 101.1195 cm^3
• Polarizability: 39.238426 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: TL1575000

DETAILS

MP Biomedicals - 02193701

Maleate Salt
A D₂ dopamine and serotonin receptor antagonist.