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4506-87-0 molecular structure
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2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(thiophen-2-yl)propan-1-one

ChemBase ID: 42897
Molecular Formular: C13H20N2O2S
Molecular Mass: 268.3751
Monoisotopic Mass: 268.12454889
SMILES and InChIs

SMILES:
C(=O)(c1sccc1)C(N1CCN(CC1)CCO)C
Canonical SMILES:
OCCN1CCN(CC1)C(C(=O)c1cccs1)C
InChI:
InChI=1S/C13H20N2O2S/c1-11(13(17)12-3-2-10-18-12)15-6-4-14(5-7-15)8-9-16/h2-3,10-11,16H,4-9H2,1H3
InChIKey:
YPSBFOKLXSIILA-UHFFFAOYSA-N

Cite this record

CBID:42897 http://www.chembase.cn/molecule-42897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(thiophen-2-yl)propan-1-one
IUPAC Traditional name
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(thiophen-2-yl)propan-1-one
Synonyms
2-[4-(2-Hydroxyethyl)piperazino]-1-(2-thienyl)-1-propanone
CAS Number
4506-87-0
MDL Number
MFCD02931014
PubChem SID
162047660
PubChem CID
43811184

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43811184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.509483  H Acceptors
H Donor LogD (pH = 5.5) -0.4429432 
LogD (pH = 7.4) 0.9171118  Log P 1.0610551 
Molar Refractivity 73.616 cm3 Polarizability 28.575014 Å3
Polar Surface Area 43.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil 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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