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MFCD06245418 molecular structure
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2-(phenylamino)-2-(pyridin-2-yl)acetonitrile

ChemBase ID: 73522
Molecular Formular: C13H11N3
Molecular Mass: 209.24654
Monoisotopic Mass: 209.09529737
SMILES and InChIs

SMILES:
N#CC(c1ncccc1)Nc1ccccc1
Canonical SMILES:
N#CC(c1ccccn1)Nc1ccccc1
InChI:
InChI=1S/C13H11N3/c14-10-13(12-8-4-5-9-15-12)16-11-6-2-1-3-7-11/h1-9,13,16H
InChIKey:
UCPRBCNEOGYFEY-UHFFFAOYSA-N

Cite this record

CBID:73522 http://www.chembase.cn/molecule-73522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(phenylamino)-2-(pyridin-2-yl)acetonitrile
IUPAC Traditional name
2-(phenylamino)-2-(pyridin-2-yl)acetonitrile
Synonyms
Phenylaminopyridin-2-ylacetonitrile
MDL Number
MFCD06245418
PubChem SID
162038441
PubChem CID
2771729

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR01618 external link Add to cart Please log in.
Data Source Data ID
PubChem 2771729 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.243668  H Acceptors
H Donor LogD (pH = 5.5) 2.0853121 
LogD (pH = 7.4) 2.086543  Log P 2.0865633 
Molar Refractivity 63.1447 cm3 Polarizability 23.692484 Å3
Polar Surface Area 48.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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