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55405-67-9 molecular structure
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3-bromopyrazolo[1,5-a]pyrimidine

ChemBase ID: 50827
Molecular Formular: C6H4BrN3
Molecular Mass: 198.02006
Monoisotopic Mass: 196.95885914
SMILES and InChIs

SMILES:
c12c(cnn1cccn2)Br
Canonical SMILES:
Brc1cnn2c1nccc2
InChI:
InChI=1S/C6H4BrN3/c7-5-4-9-10-3-1-2-8-6(5)10/h1-4H
InChIKey:
MFJWRPLBWPDHGV-UHFFFAOYSA-N

Cite this record

CBID:50827 http://www.chembase.cn/molecule-50827.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromopyrazolo[1,5-a]pyrimidine
IUPAC Traditional name
3-bromopyrazolo[1,5-a]pyrimidine
Synonyms
3-Bromopyrazolo[1,5-a]pyrimidine
CAS Number
55405-67-9
MDL Number
MFCD09832893
PubChem SID
162055590
PubChem CID
12203208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12203208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4217193  LogD (pH = 7.4) 1.4217252 
Log P 1.4217253  Molar Refractivity 51.3964 cm3
Polarizability 15.33632 Å3 Polar Surface Area 30.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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