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960613-96-1 molecular structure
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3-bromo-5-chloropyrazolo[1,5-a]pyrimidine

ChemBase ID: 50836
Molecular Formular: C6H3BrClN3
Molecular Mass: 232.46512
Monoisotopic Mass: 230.91988679
SMILES and InChIs

SMILES:
c12nc(ccn1ncc2Br)Cl
Canonical SMILES:
Clc1ccn2c(n1)c(Br)cn2
InChI:
InChI=1S/C6H3BrClN3/c7-4-3-9-11-2-1-5(8)10-6(4)11/h1-3H
InChIKey:
IYSBSUPWYUVHKG-UHFFFAOYSA-N

Cite this record

CBID:50836 http://www.chembase.cn/molecule-50836.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-chloropyrazolo[1,5-a]pyrimidine
IUPAC Traditional name
3-bromo-5-chloropyrazolo[1,5-a]pyrimidine
Synonyms
3-Bromo-5-chloropyrazolo[1,5-a]pyrimidine
CAS Number
960613-96-1
MDL Number
MFCD11520857
PubChem SID
162055599
PubChem CID
45480507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45480507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.245942  LogD (pH = 7.4) 2.2459471 
Log P 2.2459471  Molar Refractivity 57.2625 cm3
Polarizability 17.396973 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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