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155204-28-7 molecular structure
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N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}pyridin-2-amine

ChemBase ID: 179569
Molecular Formular: C18H24N4O
Molecular Mass: 312.40936
Monoisotopic Mass: 312.19501141
SMILES and InChIs

SMILES:
N(CCN1CCN(CC1)c1ccccc1OC)c1ncccc1
Canonical SMILES:
COc1ccccc1N1CCN(CC1)CCNc1ccccn1
InChI:
InChI=1S/C18H24N4O/c1-23-17-7-3-2-6-16(17)22-14-12-21(13-15-22)11-10-20-18-8-4-5-9-19-18/h2-9H,10-15H2,1H3,(H,19,20)
InChIKey:
ZOOGISIXBJEBLV-UHFFFAOYSA-N

Cite this record

CBID:179569 http://www.chembase.cn/molecule-179569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}pyridin-2-amine
IUPAC Traditional name
N-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}pyridin-2-amine
Synonyms
4-(2-Methoxyphenyl)-N-2-pyridinyl-1-piperazineethanamine
WAY 100634
CAS Number
155204-28-7
PubChem SID
164235479
PubChem CID
10018417

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC W498610 external link Add to cart
PubChem 10018417 external link
Data Source Data ID Price
TRC
W498610 external link Add to cart Please log in.
Data Source Data ID
PubChem 10018417 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.3016377  LogD (pH = 7.4) 2.1254222 
Log P 2.422022  Molar Refractivity 95.4393 cm3
Polarizability 35.675694 Å3 Polar Surface Area 40.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Apperance
Light Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - W498610 external link
Major metabolite of WAY 100635 (W49865), a dopamine D4 receptor.

REFERENCES

REFERENCES

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  • • Tenbrink, R., et al.: J. Med. Chem., 39, 2435 (1996)
  • • Khawaja, X., et al.: J. Neurochem., 98, 134 (1996)
  • • Martel, J., et al.: Eur. J. Pharmacol., 574, 15 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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