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31251-54-4 molecular structure
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2-(4-chlorophenyl)-1-(pyridin-3-yl)ethan-1-one

ChemBase ID: 804761
Molecular Formular: C13H10ClNO
Molecular Mass: 231.6776
Monoisotopic Mass: 231.04509163
SMILES and InChIs

SMILES:
C(=O)(Cc1ccc(cc1)Cl)c1cnccc1
Canonical SMILES:
Clc1ccc(cc1)CC(=O)c1cccnc1
InChI:
InChI=1S/C13H10ClNO/c14-12-5-3-10(4-6-12)8-13(16)11-2-1-7-15-9-11/h1-7,9H,8H2
InChIKey:
DETWQKBBKMMNHC-UHFFFAOYSA-N

Cite this record

CBID:804761 http://www.chembase.cn/molecule-804761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorophenyl)-1-(pyridin-3-yl)ethan-1-one
IUPAC Traditional name
2-(4-chlorophenyl)-1-(pyridin-3-yl)ethanone
Synonyms
2-(4-CHLOROPHENYL)-1-(3-PYRIDINYL)-ETHANONE
CAS Number
31251-54-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21926 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21926 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.462974  H Acceptors
H Donor LogD (pH = 5.5) 2.744074 
LogD (pH = 7.4) 2.7515092  Log P 2.7516055 
Molar Refractivity 63.8306 cm3 Polarizability 24.616978 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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