2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol; bis(but-2-enedioic acid)

• ChemBase ID: 105792
• Molecular Formular: C30H34F3N3O9S
• Molecular Mass: 669.6658696
• Monoisotopic Mass: 669.19678534
• SMILES: OCCN1CCN(CCCN2c3c(Sc4c2cc(cc4)C(F)(F)F)cccc3)CC1.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C22H26F3N3OS.2C4H4O4/c23-22(24,25)17-6-7-21-19(16-17)28(18-4-1-2-5-20(18)30-21)9-3-8-26-10-12-27(13-11-26)14-15-29;2*5-3(6)1-2-4(7)8/h1-2,4-7,16,29H,3,8-15H2;2*1-2H,(H,5,6)(H,7,8)
• InChIKey: GTJLCONXCUYJOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl}piperazin-1-yl)ethan-1-ol; bis(but-2-enedioic acid)
• IUPAC Traditional name: bis(butenedioic acid); fluphenazine
• Synonyms: FLUPHENAZINE DIMALEATE SALT

Database IDs

• CAS Number: 3093-66-1
• PubChem SID: 162093857
• PubChem CID: 71299755

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3181694
• LogD (pH = 7.4): 3.0929255
• Log P: 3.9658215
• Molar Refractivity: 117.2676 cm^3
• Polarizability: 43.838596 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02194148

Dimaleate Salt
Purity: ~ 98%
Calmodulin inhibitor.