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583039-87-6 molecular structure
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5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-amine

ChemBase ID: 51727
Molecular Formular: C12H9BrN4
Molecular Mass: 289.13066
Monoisotopic Mass: 288.00105831
SMILES and InChIs

SMILES:
c12c(nc(c(c2)Br)c2ccccc2)[nH]nc1N
Canonical SMILES:
Brc1cc2c(N)n[nH]c2nc1c1ccccc1
InChI:
InChI=1S/C12H9BrN4/c13-9-6-8-11(14)16-17-12(8)15-10(9)7-4-2-1-3-5-7/h1-6H,(H3,14,15,16,17)
InChIKey:
YWOUZBFDRABSLP-UHFFFAOYSA-N

Cite this record

CBID:51727 http://www.chembase.cn/molecule-51727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-amine
IUPAC Traditional name
5-bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-amine
Synonyms
5-Bromo-6-phenyl-1H-pyrazolo[3,4-b]pyridin-3-amine
CAS Number
583039-87-6
MDL Number
MFCD16622816
PubChem SID
162056490
PubChem CID
49757462

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49757462 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.31901  H Acceptors
H Donor LogD (pH = 5.5) 3.0119147 
LogD (pH = 7.4) 3.0134377  Log P 3.0134573 
Molar Refractivity 71.2697 cm3 Polarizability 27.845675 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 - 212 °C expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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