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130642-57-8 molecular structure
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13-bromo-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

ChemBase ID: 166064
Molecular Formular: C20H21BrN2
Molecular Mass: 369.29814
Monoisotopic Mass: 368.08881068
SMILES and InChIs

SMILES:
C1Cc2c(C(=C3CCN(CC3)C)c3c1cccn3)ccc(c2)Br
Canonical SMILES:
CN1CCC(=C2c3ccc(cc3CCc3c2nccc3)Br)CC1
InChI:
InChI=1S/C20H21BrN2/c1-23-11-8-14(9-12-23)19-18-7-6-17(21)13-16(18)5-4-15-3-2-10-22-20(15)19/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKey:
KJSNJESAJZNSSK-UHFFFAOYSA-N

Cite this record

CBID:166064 http://www.chembase.cn/molecule-166064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-bromo-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
IUPAC Traditional name
13-bromo-2-(1-methylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Synonyms
8-Bromo-6,11-dihydro-11-(1-methyl-4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
8-Deschloro-8-bromo-N-methyl Desloratadine
CAS Number
130642-57-8
PubChem SID
162260197
PubChem CID
14885599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288500 external link Add to cart
PubChem 14885599 external link
Data Source Data ID Price
TRC
D288500 external link Add to cart Please log in.
Data Source Data ID
PubChem 14885599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1374054  LogD (pH = 7.4) 3.9014761 
Log P 4.516294  Molar Refractivity 109.1515 cm3
Polarizability 37.989758 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D288500 external link
A derivative of Loratadine as dual antagonist of platelet activating factor (PAF) and histamine.

REFERENCES

REFERENCES

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  • • Piwinski, J.J., et al.: J. Med. Chem., 34, 457 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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