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27049-45-2 molecular structure
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2-phenyl-1-(pyridin-2-yl)ethan-1-one

ChemBase ID: 813656
Molecular Formular: C13H11NO
Molecular Mass: 197.23254
Monoisotopic Mass: 197.08406398
SMILES and InChIs

SMILES:
C(=O)(Cc1ccccc1)c1ncccc1
Canonical SMILES:
O=C(c1ccccn1)Cc1ccccc1
InChI:
InChI=1S/C13H11NO/c15-13(12-8-4-5-9-14-12)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey:
WTYYKZLGTHPLPZ-UHFFFAOYSA-N

Cite this record

CBID:813656 http://www.chembase.cn/molecule-813656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-1-(pyridin-2-yl)ethan-1-one
IUPAC Traditional name
2-phenyl-1-(pyridin-2-yl)ethanone
Synonyms
2-phenyl-1-(pyridin-2-yl)ethanone
CAS Number
27049-45-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35731 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35731 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.33077  H Acceptors
H Donor LogD (pH = 5.5) 2.532812 
LogD (pH = 7.4) 2.533403  Log P 2.533411 
Molar Refractivity 58.6538 cm3 Polarizability 22.779829 Å3
Polar Surface Area 29.96 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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