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141302-36-5 molecular structure
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5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine

ChemBase ID: 66579
Molecular Formular: C9H13BrN4
Molecular Mass: 257.13032
Monoisotopic Mass: 256.03235844
SMILES and InChIs

SMILES:
c1(ncc(cn1)Br)N1CCN(CC1)C
Canonical SMILES:
CN1CCN(CC1)c1ncc(cn1)Br
InChI:
InChI=1S/C9H13BrN4/c1-13-2-4-14(5-3-13)9-11-6-8(10)7-12-9/h6-7H,2-5H2,1H3
InChIKey:
PRYPBGVWKANVLV-UHFFFAOYSA-N

Cite this record

CBID:66579 http://www.chembase.cn/molecule-66579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine
IUPAC Traditional name
5-bromo-2-(4-methylpiperazin-1-yl)pyrimidine
Synonyms
5-Bromo-2-(4-methylpiperazin-1-yl)pyrimidine
CAS Number
141302-36-5
MDL Number
MFCD03646018
PubChem SID
162032316
PubChem CID
4128158

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.2573884  LogD (pH = 7.4) 1.2368397 
Log P 1.4524375  Molar Refractivity 60.7698 cm3
Polarizability 22.528362 Å3 Polar Surface Area 32.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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