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117811-12-8 molecular structure
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13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol

ChemBase ID: 170444
Molecular Formular: C19H19ClN2O
Molecular Mass: 326.81996
Monoisotopic Mass: 326.11859092
SMILES and InChIs

SMILES:
C1(=C2CCNCC2)c2c(CC(c3c1nccc3)O)cc(cc2)Cl
Canonical SMILES:
Clc1ccc2c(c1)CC(O)c1c(C2=C2CCNCC2)nccc1
InChI:
InChI=1S/C19H19ClN2O/c20-14-3-4-15-13(10-14)11-17(23)16-2-1-7-22-19(16)18(15)12-5-8-21-9-6-12/h1-4,7,10,17,21,23H,5-6,8-9,11H2
InChIKey:
LWCSUGDLKORNAJ-UHFFFAOYSA-N

Cite this record

CBID:170444 http://www.chembase.cn/molecule-170444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol
IUPAC Traditional name
13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-ol
Synonyms
8-Chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-5-ol
Sch 39091
5-Hydroxy Desloratadine
CAS Number
117811-12-8
PubChem SID
164226354
PubChem CID
14637775

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H936765 external link Add to cart
PubChem 14637775 external link
Data Source Data ID Price
TRC
H936765 external link Add to cart Please log in.
Data Source Data ID
PubChem 14637775 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.000847  H Acceptors
H Donor LogD (pH = 5.5) -0.46741354 
LogD (pH = 7.4) 0.45657733  Log P 2.737727 
Molar Refractivity 102.5543 cm3 Polarizability 36.04534 Å3
Polar Surface Area 45.15 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 - H936765 external link
A hydroxylated metabolite of Desloratadine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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