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83016-35-7 molecular structure
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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 and InChIs

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

Cite this record

CBID:103957 http://www.chembase.cn/molecule-103957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
83016-35-7
PubChem SID
162090736
PubChem CID
16760422

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16760422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2618337  LogD (pH = 7.4) 4.9259953 
Log P 5.3204136  Molar Refractivity 120.318596 cm3
Polarizability 45.050457 Å3 Polar Surface Area 9.72 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
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Purity
98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02153705 external link
Dihydrochloride
MP Biomedicals - 02158925 external link
Hydrochloride
Purity: 98%
Potent and irreversible calmodulin inactivator. It also demonstrates antiproliferative and cytotoxic activity.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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