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127680-87-9 molecular structure
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2-(pyrrolidin-1-yl)pyridine-4-carbonitrile

ChemBase ID: 92824
Molecular Formular: C10H11N3
Molecular Mass: 173.21444
Monoisotopic Mass: 173.09529737
SMILES and InChIs

SMILES:
n1ccc(cc1N1CCCC1)C#N
Canonical SMILES:
N#Cc1ccnc(c1)N1CCCC1
InChI:
InChI=1S/C10H11N3/c11-8-9-3-4-12-10(7-9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
InChIKey:
POKSKCURNRHWPZ-UHFFFAOYSA-N

Cite this record

CBID:92824 http://www.chembase.cn/molecule-92824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyrrolidin-1-yl)pyridine-4-carbonitrile
IUPAC Traditional name
2-(pyrrolidin-1-yl)pyridine-4-carbonitrile
Synonyms
2-pyrrolidin-1-ylisonicotinonitrile
2-(Pyrrolidin-1-yl)isonicotinonitrile 97%
CAS Number
127680-87-9
MDL Number
MFCD08435908
PubChem SID
162079522
PubChem CID
14640855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14640855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.719775  LogD (pH = 7.4) 1.719966 
Log P 1.7199684  Molar Refractivity 51.9058 cm3
Polarizability 19.035273 Å3 Polar Surface Area 39.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78 - 80°C expand Show data source
78.5-80.5°C expand Show data source
Hydrophobicity(logP)
1.623 expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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