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162254760 molecular structure
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3-[2-(pyridin-3-yl)piperidin-4-yl]pyridine

ChemBase ID: 160625
Molecular Formular: C15H17N3
Molecular Mass: 239.31558
Monoisotopic Mass: 239.14224756
SMILES and InChIs

SMILES:
c1ccncc1C1CCNC(C1)c1cnccc1
Canonical SMILES:
c1ccc(cn1)C1CCNC(C1)c1cccnc1
InChI:
InChI=1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2
InChIKey:
COWQBMIVVHLMNO-UHFFFAOYSA-N

Cite this record

CBID:160625 http://www.chembase.cn/molecule-160625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(pyridin-3-yl)piperidin-4-yl]pyridine
IUPAC Traditional name
3-[2-(pyridin-3-yl)piperidin-4-yl]pyridine
Synonyms
3,3’-[2,4-Piperidinediyl]bis-pyridiine, cis-2,4-Di(3-pyridyl)piperidine
rac Anatalline (cis/trans mixture)
PubChem SID
162254760
PubChem CID
443848

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637520 external link Add to cart
PubChem 443848 external link
Data Source Data ID Price
TRC
A637520 external link Add to cart Please log in.
Data Source Data ID
PubChem 443848 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9246758  LogD (pH = 7.4) -0.4264421 
Log P 1.427206  Molar Refractivity 71.448 cm3
Polarizability 28.07102 Å3 Polar Surface Area 37.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
-20°C Freezer, 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 - A637520 external link
A tobacco plant alkaloid.cis-trans mixture of a representative lot is approx. 79% cis, 21% trans

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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