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66521-53-7 molecular structure
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(2E)-3-(dimethylamino)-1-(pyridin-4-yl)prop-2-en-1-one

ChemBase ID: 59773
Molecular Formular: C10H12N2O
Molecular Mass: 176.21508
Monoisotopic Mass: 176.09496301
SMILES and InChIs

SMILES:
C(=C\N(C)C)/C(=O)c1ccncc1
Canonical SMILES:
CN(/C=C/C(=O)c1ccncc1)C
InChI:
InChI=1S/C10H12N2O/c1-12(2)8-5-10(13)9-3-6-11-7-4-9/h3-8H,1-2H3/b8-5+
InChIKey:
JZGHSXBVKSMAKH-VMPITWQZSA-N

Cite this record

CBID:59773 http://www.chembase.cn/molecule-59773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(dimethylamino)-1-(pyridin-4-yl)prop-2-en-1-one
IUPAC Traditional name
(2E)-3-(dimethylamino)-1-(pyridin-4-yl)prop-2-en-1-one
Synonyms
(2E)-3-(Dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
(E)-3-(dimethylamino)-1-(pyridin-4-yl)prop-2-en-1-one
(2E)-3-(dimethylamino)-1-(4-pyridinyl)-2-propen-1-one
CAS Number
66521-53-7
55314-16-4
MDL Number
MFCD00115179
PubChem SID
162064536
PubChem CID
5396716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5396716 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.111753  H Acceptors
H Donor LogD (pH = 5.5) 0.65549296 
LogD (pH = 7.4) 0.6575229  Log P 0.65754884 
Molar Refractivity 52.6561 cm3 Polarizability 19.582613 Å3
Polar Surface Area 33.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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