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849021-42-7 molecular structure
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2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethan-1-ol

ChemBase ID: 10514
Molecular Formular: C10H15BrN4O
Molecular Mass: 287.1563
Monoisotopic Mass: 286.04292312
SMILES and InChIs

SMILES:
c1c(cnc(n1)N1CCN(CC1)CCO)Br
Canonical SMILES:
OCCN1CCN(CC1)c1ncc(cn1)Br
InChI:
InChI=1S/C10H15BrN4O/c11-9-7-12-10(13-8-9)15-3-1-14(2-4-15)5-6-16/h7-8,16H,1-6H2
InChIKey:
ZZAGRUBMUDIADL-UHFFFAOYSA-N

Cite this record

CBID:10514 http://www.chembase.cn/molecule-10514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethan-1-ol
IUPAC Traditional name
2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanol
Synonyms
2-[4-(5-Bromopyrimidin-2-yl)piperazin-1-yl]ethanol
CAS Number
849021-42-7
MDL Number
MFCD03452782
PubChem SID
160973821
PubChem CID
2761037

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593097  H Acceptors
H Donor LogD (pH = 5.5) -0.79322296 
LogD (pH = 7.4) 0.6025659  Log P 0.76233554 
Molar Refractivity 67.0621 cm3 Polarizability 25.03818 Å3
Polar Surface Area 52.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97-99°C expand Show data source
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
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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