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101477-54-7 molecular structure
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1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine

ChemBase ID: 172370
Molecular Formular: C27H30F2N2O3
Molecular Mass: 468.5355064
Monoisotopic Mass: 468.22244927
SMILES and InChIs

SMILES:
c1cc(ccc1C(N1CCN(CC1)Cc1ccc(c(c1OC)OC)OC)c1ccc(cc1)F)F
Canonical SMILES:
COc1c(ccc(c1OC)OC)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
InChI:
InChI=1S/C27H30F2N2O3/c1-32-24-13-8-21(26(33-2)27(24)34-3)18-30-14-16-31(17-15-30)25(19-4-9-22(28)10-5-19)20-6-11-23(29)12-7-20/h4-13,25H,14-18H2,1-3H3
InChIKey:
JQSAYKKFZOSZGJ-UHFFFAOYSA-N

Cite this record

CBID:172370 http://www.chembase.cn/molecule-172370.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
IUPAC Traditional name
lomerizine
Synonyms
1-[bis(4-fluorophenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine Hydrochloride
KB-2796
Terranas
Lomerizine Dihydrochloride
7-Chloro-5-(2-chlorophenyl)-1,3-dihydro-3-hydroxy-2H-1,4-benzodiazepin-2-one
Ativan
Emotival
Lorax
Lorsilan
Tavor
Wypax
Wy-4036
Lorazepam
CAS Number
101477-54-7
846-49-1
PubChem SID
164228280
PubChem CID
3949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4496648  LogD (pH = 7.4) 4.89666 
Log P 5.0828657  Molar Refractivity 129.3686 cm3
Polarizability 49.74478 Å3 Polar Surface Area 34.17 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetonitrile expand Show data source
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
White Solid expand Show data source
Melting Point
165-177°C expand Show data source
214-218°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Controlled Substance, -20°C Freezer expand Show data source
Storage Warning
hygroscopic 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 - L469850 external link
An anxiolytic, and anticonvulsant.Controlled substance (depressant).
Toronto Research Chemicals - L469430 external link
A diphenylpiperazine calcium channel blocker. A selective cerebral vasodilator. Antimigraine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rutgers, G., et al.: Anal. Profiles Drug Subs., 9, 397 (1980)
  • • Korkmaz, S., et al.: Eur. Neuropsychopharmacol., 8, 175 (1980)
  • • D’Onofrio, G., et al.: N. Engl. J. Med., 340, 915 (1980)
  • • Kanazawa, T., et al.: J. Cardiovasc. Pharmacol., 16, 430 (1990)
  • • Hara, H., et al.: Arch. Int. Pharmacodyn, 304, 206 (1990)
  • • Danielisova, V., et al.: Neurochem. Res., 19, 1503 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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