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893747-85-8 molecular structure
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1-[(2-fluorophenyl)methyl]piperazin-2-one hydrochloride

ChemBase ID: 55150
Molecular Formular: C11H14ClFN2O
Molecular Mass: 244.6930632
Monoisotopic Mass: 244.07786898
SMILES and InChIs

SMILES:
C1CN(C(=O)CN1)Cc1ccccc1F.Cl
Canonical SMILES:
O=C1CNCCN1Cc1ccccc1F.Cl
InChI:
InChI=1S/C11H13FN2O.ClH/c12-10-4-2-1-3-9(10)8-14-6-5-13-7-11(14)15;/h1-4,13H,5-8H2;1H
InChIKey:
YKWRKTYPUSZHMD-UHFFFAOYSA-N

Cite this record

CBID:55150 http://www.chembase.cn/molecule-55150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2-fluorophenyl)methyl]piperazin-2-one hydrochloride
IUPAC Traditional name
1-[(2-fluorophenyl)methyl]piperazin-2-one hydrochloride
Synonyms
1-(2-Fluorobenzyl)piperazin-2-one hydrochloride
CAS Number
893747-85-8
MDL Number
MFCD11502895
PubChem SID
162059913
PubChem CID
45595307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 45595307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9335191  LogD (pH = 7.4) 0.46046424 
Log P 0.62116444  Molar Refractivity 55.2536 cm3
Polarizability 21.212225 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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