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51047-52-0 molecular structure
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4-(piperazin-1-yl)pyrimidine

ChemBase ID: 288871
Molecular Formular: C8H12N4
Molecular Mass: 164.20768
Monoisotopic Mass: 164.1061964
SMILES and InChIs

SMILES:
c1(N2CCNCC2)ncncc1
Canonical SMILES:
N1CCN(CC1)c1ccncn1
InChI:
InChI=1S/C8H12N4/c1-2-10-7-11-8(1)12-5-3-9-4-6-12/h1-2,7,9H,3-6H2
InChIKey:
CBQYFXRCWSZCQW-UHFFFAOYSA-N

Cite this record

CBID:288871 http://www.chembase.cn/molecule-288871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(piperazin-1-yl)pyrimidine
IUPAC Traditional name
4-(piperazin-1-yl)pyrimidine
Synonyms
4-(Piperazin-1-yl)pyrimidine
CAS Number
51047-52-0
PubChem SID
180674402
PubChem CID
18321137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18321137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9049191  LogD (pH = 7.4) -1.1594751 
Log P 0.21630849  Molar Refractivity 48.2198 cm3
Polarizability 17.83704 Å3 Polar Surface Area 41.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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