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83881-46-3 molecular structure
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methyl 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate

ChemBase ID: 163883
Molecular Formular: C22H27ClN2O3
Molecular Mass: 402.91438
Monoisotopic Mass: 402.17102041
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(N1CCN(CC1)CCOCC(=O)OC)c1ccccc1)Cl
Canonical SMILES:
COC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1
InChI:
InChI=1S/C22H27ClN2O3/c1-27-21(26)17-28-16-15-24-11-13-25(14-12-24)22(18-5-3-2-4-6-18)19-7-9-20(23)10-8-19/h2-10,22H,11-17H2,1H3
InChIKey:
BYCHNMFDSQCCDD-UHFFFAOYSA-N

Cite this record

CBID:163883 http://www.chembase.cn/molecule-163883.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate
IUPAC Traditional name
methyl 2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate
Synonyms
Methyl 2-[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]acetate
[2-[4-[(4-Chlorophenyl)phenylmethyl]-1-piperazinyl]ethoxy]-Acetic Acid Methyl Ester
Cetirizine Methyl Ester
CAS Number
83881-46-3
PubChem SID
162258018
PubChem CID
608480

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C291150 external link Add to cart
PubChem 608480 external link
Data Source Data ID Price
TRC
C291150 external link Add to cart Please log in.
Data Source Data ID
PubChem 608480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5354762  LogD (pH = 7.4) 3.243914 
Log P 3.726949  Molar Refractivity 111.6356 cm3
Polarizability 43.97248 Å3 Polar Surface Area 42.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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