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MFCD00098108 molecular structure
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(2E)-1-(5-bromothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one

ChemBase ID: 40566
Molecular Formular: C9H10BrNOS
Molecular Mass: 260.1508
Monoisotopic Mass: 258.96664695
SMILES and InChIs

SMILES:
s1c(ccc1Br)C(=O)/C=C/N(C)C
Canonical SMILES:
CN(/C=C/C(=O)c1ccc(s1)Br)C
InChI:
InChI=1S/C9H10BrNOS/c1-11(2)6-5-7(12)8-3-4-9(10)13-8/h3-6H,1-2H3/b6-5+
InChIKey:
BBLJXHPQUXMDFA-AATRIKPKSA-N

Cite this record

CBID:40566 http://www.chembase.cn/molecule-40566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-1-(5-bromothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
IUPAC Traditional name
(2E)-1-(5-bromothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
Synonyms
1-(5-Bromo-2-thienyl)-3-(dimethylamino)-2-propen-1-one
MDL Number
MFCD00098108
PubChem SID
162045329
PubChem CID
5369163

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5369163 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.10996  H Acceptors
H Donor LogD (pH = 5.5) 2.1698623 
LogD (pH = 7.4) 2.7089975  Log P 2.7228513 
Molar Refractivity 58.4856 cm3 Polarizability 22.068584 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 - 118 °C expand Show data source
117-118°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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