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97383-66-9 molecular structure
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2-(phenylamino)-2-(pyridin-4-yl)acetonitrile

ChemBase ID: 73519
Molecular Formular: C13H11N3
Molecular Mass: 209.24654
Monoisotopic Mass: 209.09529737
SMILES and InChIs

SMILES:
N#CC(c1ccncc1)Nc1ccccc1
Canonical SMILES:
N#CC(c1ccncc1)Nc1ccccc1
InChI:
InChI=1S/C13H11N3/c14-10-13(11-6-8-15-9-7-11)16-12-4-2-1-3-5-12/h1-9,13,16H
InChIKey:
ZQEGWGUGAZWBPY-UHFFFAOYSA-N

Cite this record

CBID:73519 http://www.chembase.cn/molecule-73519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(phenylamino)-2-(pyridin-4-yl)acetonitrile
IUPAC Traditional name
2-(phenylamino)-2-(pyridin-4-yl)acetonitrile
Synonyms
Phenylaminopyridin-4-ylacetonitrile
CAS Number
97383-66-9
MDL Number
MFCD06245416
PubChem SID
162038438
PubChem CID
2771727

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01616 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771727 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.117347  H Acceptors
H Donor LogD (pH = 5.5) 1.5983931 
LogD (pH = 7.4) 1.6992172  Log P 1.700713 
Molar Refractivity 63.5167 cm3 Polarizability 23.690884 Å3
Polar Surface Area 48.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
108-109°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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