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21057-39-6 molecular structure
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2-chloro-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethan-1-one hydrochloride

ChemBase ID: 250415
Molecular Formular: C13H18Cl2N2O2
Molecular Mass: 305.20022
Monoisotopic Mass: 304.07453319
SMILES and InChIs

SMILES:
N1(C(=O)CCl)CCN(c2c(OC)cccc2)CC1.Cl
Canonical SMILES:
ClCC(=O)N1CCN(CC1)c1ccccc1OC.Cl
InChI:
InChI=1S/C13H17ClN2O2.ClH/c1-18-12-5-3-2-4-11(12)15-6-8-16(9-7-15)13(17)10-14;/h2-5H,6-10H2,1H3;1H
InChIKey:
GNRWAILGJSRARF-UHFFFAOYSA-N

Cite this record

CBID:250415 http://www.chembase.cn/molecule-250415.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethan-1-one hydrochloride
IUPAC Traditional name
2-chloro-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone hydrochloride
Synonyms
1-(chloroacetyl)-4-(2-methoxyphenyl)piperazine hydrochloride
CAS Number
21057-39-6
MDL Number
MFCD07837252
PubChem SID
164306325
PubChem CID
16263070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-14733 external link Add to cart Please log in.
Data Source Data ID
PubChem 16263070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5347468  LogD (pH = 7.4) 1.5349733 
Log P 1.5349761  Molar Refractivity 72.0243 cm3
Polarizability 27.366138 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)
0.763 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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