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138716-23-1 molecular structure
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(2E)-3-(dimethylamino)-1-(naphthalen-2-yl)prop-2-en-1-one

ChemBase ID: 51748
Molecular Formular: C15H15NO
Molecular Mass: 225.2857
Monoisotopic Mass: 225.11536411
SMILES and InChIs

SMILES:
C(=C\N(C)C)/C(=O)c1cc2c(cc1)cccc2
Canonical SMILES:
CN(/C=C/C(=O)c1ccc2c(c1)cccc2)C
InChI:
InChI=1S/C15H15NO/c1-16(2)10-9-15(17)14-8-7-12-5-3-4-6-13(12)11-14/h3-11H,1-2H3/b10-9+
InChIKey:
IUVYDBZSZDZCMG-MDZDMXLPSA-N

Cite this record

CBID:51748 http://www.chembase.cn/molecule-51748.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(dimethylamino)-1-(naphthalen-2-yl)prop-2-en-1-one
IUPAC Traditional name
(2E)-3-(dimethylamino)-1-(naphthalen-2-yl)prop-2-en-1-one
Synonyms
(E)-3-(Dimethylamino)-1-(2-naphthyl)-2-propen-1-one
(E)-3-(dimethylamino)-1-(naphthalen-2-yl)prop-2-en-1-one
CAS Number
138716-23-1
MDL Number
MFCD00179142
PubChem SID
162056511
PubChem CID
5375885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5375885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.32854  H Acceptors
H Donor LogD (pH = 5.5) 2.1486506 
LogD (pH = 7.4) 2.84229  Log P 2.864698 
Molar Refractivity 71.2632 cm3 Polarizability 28.08319 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
117 - 120 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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