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68618-36-0 molecular structure
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3-bromo-1H-pyrazolo[3,4-b]pyridine

ChemBase ID: 63207
Molecular Formular: C6H4BrN3
Molecular Mass: 198.02006
Monoisotopic Mass: 196.95885914
SMILES and InChIs

SMILES:
c1(n[nH]c2ncccc12)Br
Canonical SMILES:
Brc1n[nH]c2c1cccn2
InChI:
InChI=1S/C6H4BrN3/c7-5-4-2-1-3-8-6(4)10-9-5/h1-3H,(H,8,9,10)
InChIKey:
ZGHQNXGPKYUHJW-UHFFFAOYSA-N

Cite this record

CBID:63207 http://www.chembase.cn/molecule-63207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1H-pyrazolo[3,4-b]pyridine
IUPAC Traditional name
3-bromo-1H-pyrazolo[3,4-b]pyridine
Synonyms
3-Bromo-1H-pyrazolo[3,4-b]pyridine
3-Bromo-7-azaindazole
CAS Number
68618-36-0
MDL Number
MFCD08669476
PubChem SID
162028946
PubChem CID
12459810

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12459810 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.3096695  H Acceptors
H Donor LogD (pH = 5.5) 1.4203587 
LogD (pH = 7.4) 1.4198506  Log P 1.420372 
Molar Refractivity 42.3338 cm3 Polarizability 15.999754 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive/Store under Argon 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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