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1196151-93-5 molecular structure
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5-ethynyl-2-(pyrrolidin-1-yl)pyridine

ChemBase ID: 813980
Molecular Formular: C11H12N2
Molecular Mass: 172.22638
Monoisotopic Mass: 172.10004839
SMILES and InChIs

SMILES:
n1c(ccc(c1)C#C)N1CCCC1
Canonical SMILES:
C#Cc1ccc(nc1)N1CCCC1
InChI:
InChI=1S/C11H12N2/c1-2-10-5-6-11(12-9-10)13-7-3-4-8-13/h1,5-6,9H,3-4,7-8H2
InChIKey:
QCWQXLKLNMKUOL-UHFFFAOYSA-N

Cite this record

CBID:813980 http://www.chembase.cn/molecule-813980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethynyl-2-(pyrrolidin-1-yl)pyridine
IUPAC Traditional name
5-ethynyl-2-(pyrrolidin-1-yl)pyridine
Synonyms
5-ethynyl-2-(pyrrolidin-1-yl)pyridine
CAS Number
1196151-93-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36100 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36100 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.80863  LogD (pH = 7.4) 2.0113328 
Log P 2.0147076  Molar Refractivity 51.3565 cm3
Polarizability 19.78733 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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