10-{3-[4-(2-chloroethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride

• ChemBase ID: 103957
• Molecular Formular: C22H27Cl3F3N3S
• Molecular Mass: 528.8890896
• Monoisotopic Mass: 527.09433658
• SMILES: Cl.Cl.FC(F)(F)c1cc2c(Sc3c(cccc3)N2CCCN2CCN(CCCl)CC2)cc1
• Canonical SMILES: ClCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F.Cl.Cl
• InChI: InChI=1S/C22H25ClF3N3S.2ClH/c23-8-11-28-14-12-27(13-15-28)9-3-10-29-18-4-1-2-5-20(18)30-21-7-6-17(16-19(21)29)22(24,25)26;;/h1-2,4-7,16H,3,8-15H2;2*1H
• InChIKey: OAWAULFIPAZCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{3-[4-(2-chloroethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride
• IUPAC Traditional name: 10-{3-[4-(2-chloroethyl)piperazin-1-yl]propyl}-2-(trifluoromethyl)phenothiazine dihydrochloride
• Synonyms: ((2-Chloroethyl)-4-[3-(2-trifluoromethyl-10-phenothiazinyl)propylpiperazine; FLUPHENAZINE N-MUSTARD; SK & F 7171A, HCl; FLUPHENAZINE-N-2-CHLOROETHANE HYDROCHLORIDE

Database IDs

• CAS Number: 83016-35-7
• PubChem SID: 162090736
• PubChem CID: 16760422

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2618337
• LogD (pH = 7.4): 4.9259953
• Log P: 5.3204136
• Molar Refractivity: 120.318596 cm^3
• Polarizability: 45.050457 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02153705

Dihydrochloride

MP Biomedicals - 02158925

Hydrochloride
Purity: 98%
Potent and irreversible calmodulin inactivator. It also demonstrates antiproliferative and cytotoxic activity.

REFERENCES

• Tanaka, T., et al., Pharmacology , 26 : 249 (1983).