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439858-21-6 molecular structure
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1-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazine

ChemBase ID: 164564
Molecular Formular: C17H19ClN2
Molecular Mass: 286.79916
Monoisotopic Mass: 286.1236763
SMILES and InChIs

SMILES:
c1c(ccc(c1)[C@@H](N1CCNCC1)c1ccccc1)Cl
Canonical SMILES:
Clc1ccc(cc1)[C@H](c1ccccc1)N1CCNCC1
InChI:
InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/t17-/m0/s1
InChIKey:
UZKBSZSTDQSMDR-KRWDZBQOSA-N

Cite this record

CBID:164564 http://www.chembase.cn/molecule-164564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazine
IUPAC Traditional name
1-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazine
Synonyms
(+)-1-[(4-Chlorophenyl)phenylmethyl]piperazine
(S)-1-(p-Chlorobenzhydryl)piperazine
(S)-1-[(4-Chlorophenyl)phenylmethyl]piperazine
CAS Number
439858-21-6
PubChem SID
162258699
PubChem CID
6540880

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C379576 external link Add to cart
PubChem 6540880 external link
Data Source Data ID Price
TRC
C379576 external link Add to cart Please log in.
Data Source Data ID
PubChem 6540880 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.6354506  LogD (pH = 7.4) 1.9547936 
Log P 3.766999  Molar Refractivity 84.4437 cm3
Polarizability 33.33446 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C379576 external link
Intermediate in the production of (S)-Cetirizine (C281105).

REFERENCES

REFERENCES

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  • • Lewis, T., et al.: Bioorg. Med. Chem. Lett., 14, 2265 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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