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MFCD17167195 molecular structure
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2-chloro-1-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride

ChemBase ID: 270033
Molecular Formular: C14H20Cl2N2O2
Molecular Mass: 319.2268
Monoisotopic Mass: 318.09018325
SMILES and InChIs

SMILES:
N1(C(=O)CCl)CCN(Cc2ccc(cc2)OC)CC1.Cl
Canonical SMILES:
ClCC(=O)N1CCN(CC1)Cc1ccc(cc1)OC.Cl
InChI:
InChI=1S/C14H19ClN2O2.ClH/c1-19-13-4-2-12(3-5-13)11-16-6-8-17(9-7-16)14(18)10-15;/h2-5H,6-11H2,1H3;1H
InChIKey:
CWXJMOGUVCKLSS-UHFFFAOYSA-N

Cite this record

CBID:270033 http://www.chembase.cn/molecule-270033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride
IUPAC Traditional name
2-chloro-1-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}ethanone hydrochloride
Synonyms
2-chloro-1-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride
MDL Number
MFCD17167195
PubChem SID
164325943
PubChem CID
50988594

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68698 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988594 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6766187  LogD (pH = 7.4) 1.3473989 
Log P 1.368329  Molar Refractivity 76.1384 cm3
Polarizability 29.572283 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.002 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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