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1620-55-9 molecular structure
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1-phenyl-2-(pyridin-4-yl)ethan-1-one

ChemBase ID: 292315
Molecular Formular: C13H11NO
Molecular Mass: 197.23254
Monoisotopic Mass: 197.08406398
SMILES and InChIs

SMILES:
O=C(Cc1ccncc1)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)Cc1ccncc1
InChI:
InChI=1S/C13H11NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-9H,10H2
InChIKey:
ACULMSXMKICJIS-UHFFFAOYSA-N

Cite this record

CBID:292315 http://www.chembase.cn/molecule-292315.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-2-(pyridin-4-yl)ethan-1-one
IUPAC Traditional name
1-phenyl-2-(pyridin-4-yl)ethanone
Synonyms
1-Phenyl-2-(pyridin-4-yl)ethanone
CAS Number
1620-55-9
PubChem SID
180677846
PubChem CID
287104

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241100 Please log in.
Data Source Data ID
PubChem 287104 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.399004  H Acceptors
H Donor LogD (pH = 5.5) 2.0338752 
LogD (pH = 7.4) 2.1458447  Log P 2.1475608 
Molar Refractivity 59.0258 cm3 Polarizability 22.771751 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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