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606968-05-2 molecular structure
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(3S,4R)-4-(4-fluorophenyl)-3-[({6-[(6-{[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-1,3-benzodioxol-5-yl)methyl]-2H-1,3-benzodioxol-5-yl}oxy)methyl]piperidine

ChemBase ID: 173627
Molecular Formular: C39H40F2N2O6
Molecular Mass: 670.7415064
Monoisotopic Mass: 670.28544345
SMILES and InChIs

SMILES:
C1C[C@H]([C@@H](CN1)COc1cc2c(cc1Cc1cc3c(cc1OCC1[C@@H](CCNC1)c1ccc(cc1)F)OCO3)OCO2)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)[C@@H]1CCNCC1COc1cc2OCOc2cc1Cc1cc2OCOc2cc1OC[C@@H]1CNCC[C@H]1c1ccc(cc1)F
InChI:
InChI=1S/C39H40F2N2O6/c40-30-5-1-24(2-6-30)32-9-11-42-18-28(32)20-44-34-16-38-36(46-22-48-38)14-26(34)13-27-15-37-39(49-23-47-37)17-35(27)45-21-29-19-43-12-10-33(29)25-3-7-31(41)8-4-25/h1-8,14-17,28-29,32-33,42-43H,9-13,18-23H2/t28-,29?,32-,33-/m0/s1
InChIKey:
VKTXNNYQYBNOJB-KYOYNIGOSA-N

Cite this record

CBID:173627 http://www.chembase.cn/molecule-173627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-4-(4-fluorophenyl)-3-[({6-[(6-{[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-1,3-benzodioxol-5-yl)methyl]-2H-1,3-benzodioxol-5-yl}oxy)methyl]piperidine
IUPAC Traditional name
(3S,4R)-4-(4-fluorophenyl)-3-[({6-[(6-{[(4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-1,3-benzodioxol-5-yl)methyl]-2H-1,3-benzodioxol-5-yl}oxy)methyl]piperidine
Synonyms
Bis(3,4-methylenedioxy-6-[(3S,4R)-4-(4-fluorophenyl)piperidine-3-ylmethoxy]methaneDiHydrochloride
3,3'-[Methylenebis(1,3-benzodioxole-6,5-diyloxymethylene)]bis[4-(4-fluorophenyl)piperidine DiHydrochloride
Methylene-Bis Paroxetine Dihydrochloride
CAS Number
606968-05-2
PubChem SID
164229537
PubChem CID
71750302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M303940 external link Add to cart
PubChem 71750302 external link
Data Source Data ID Price
TRC
M303940 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.007952179  LogD (pH = 7.4) 1.7720513 
Log P 6.4150457  Molar Refractivity 179.7266 cm3
Polarizability 70.02509 Å3 Polar Surface Area 79.44 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Light-Beige Solid expand Show data source
Melting Point
196-199°C expand Show data source
Storage Condition
Hygroscopic, Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M303940 external link
It is used in the chiral HPLC method for chiral purity determination of Paroxetine drug substance.

REFERENCES

REFERENCES

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  • • Zukowski, J., et al.: Chirality, 15, 600 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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