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88185-31-3 molecular structure
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1-[(2E)-3-phenylprop-2-en-1-yl]piperazine dihydrochloride

ChemBase ID: 259679
Molecular Formular: C13H20Cl2N2
Molecular Mass: 275.2173
Monoisotopic Mass: 274.10035401
SMILES and InChIs

SMILES:
N1(C/C=C/c2ccccc2)CCNCC1.Cl.Cl
Canonical SMILES:
N1CCN(CC1)C/C=C/c1ccccc1.Cl.Cl
InChI:
InChI=1S/C13H18N2.2ClH/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15;;/h1-7,14H,8-12H2;2*1H/b7-4+;;
InChIKey:
PRCFTTDNUVTMRS-RDRKJGRWSA-N

Cite this record

CBID:259679 http://www.chembase.cn/molecule-259679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2E)-3-phenylprop-2-en-1-yl]piperazine dihydrochloride
IUPAC Traditional name
1-[(2E)-3-phenylprop-2-en-1-yl]piperazine dihydrochloride
Synonyms
1-[(2E)-3-phenylprop-2-en-1-yl]piperazine dihydrochloride
CAS Number
88185-31-3
MDL Number
MFCD09835387
PubChem SID
164315589
PubChem CID
12198048

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-43673 external link Add to cart Please log in.
Data Source Data ID
PubChem 12198048 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1754086  LogD (pH = 7.4) 0.15329596 
Log P 1.9886299  Molar Refractivity 65.6747 cm3
Polarizability 25.449787 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
274 - 276°C expand Show data source
Hydrophobicity(logP)
1.964 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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