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66521-54-8 molecular structure
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(2E)-3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one

ChemBase ID: 22299
Molecular Formular: C10H12N2O
Molecular Mass: 176.21508
Monoisotopic Mass: 176.09496301
SMILES and InChIs

SMILES:
c1cnc(cc1)C(=O)/C=C/N(C)C
Canonical SMILES:
CN(/C=C/C(=O)c1ccccn1)C
InChI:
InChI=1S/C10H12N2O/c1-12(2)8-6-10(13)9-5-3-4-7-11-9/h3-8H,1-2H3/b8-6+
InChIKey:
BWERGHWJEBQNQV-SOFGYWHQSA-N

Cite this record

CBID:22299 http://www.chembase.cn/molecule-22299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one
3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one
IUPAC Traditional name
(2E)-3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one
3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one
Synonyms
3-Dimethylamino-1-pyridin-2-yl-propenone
2-[3-(Dimethylamino)acryloyl]pyridine
3-(Dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one
(E)-3-Dimethylamino-1-(2-pyridyl)-2-propen-1-one
3-(Dimethylamino)-1-(2-pyridyl)-2-propen-1-one
(E)-3-(dimethylamino)-1-(pyridin-2-yl)prop-2-en-1-one
(E)-3-二甲基胺基-1-(2-吡啶基)-2-丙烯-1-酮
3-(二甲氨基)-1-(2-吡啶基)-2-丙烯-1-酮
CAS Number
66521-54-8
MDL Number
MFCD00115039
PubChem SID
160985606
24873554
PubChem CID
5369159

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.257391  H Acceptors
H Donor LogD (pH = 5.5) 1.0432575 
LogD (pH = 7.4) 1.0433974  Log P 1.0433992 
Molar Refractivity 52.2841 cm3 Polarizability 19.587866 Å3
Polar Surface Area 33.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-127°C expand Show data source
126-130 °C(lit.) expand Show data source
126-130°C expand Show data source
130-132°C expand Show data source
Boiling Point
281°C expand Show data source
Density
1.07 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H12N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 511676 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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