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1221288-27-2 molecular structure
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methyl 3-bromo-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ChemBase ID: 63438
Molecular Formular: C8H6BrN3O2
Molecular Mass: 256.05614
Monoisotopic Mass: 254.96433845
SMILES and InChIs

SMILES:
n1cc(C(=O)OC)cc2c1[nH]nc2Br
Canonical SMILES:
COC(=O)c1cc2c(Br)n[nH]c2nc1
InChI:
InChI=1S/C8H6BrN3O2/c1-14-8(13)4-2-5-6(9)11-12-7(5)10-3-4/h2-3H,1H3,(H,10,11,12)
InChIKey:
JFWYGVDBKVBQPJ-UHFFFAOYSA-N

Cite this record

CBID:63438 http://www.chembase.cn/molecule-63438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-bromo-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
IUPAC Traditional name
methyl 3-bromo-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
Synonyms
Methyl 3-bromo-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CAS Number
1221288-27-2
MDL Number
MFCD17016018
PubChem SID
162029177
PubChem CID
57415852

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068756 external link Add to cart Please log in.
Data Source Data ID
PubChem 57415852 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.019812  H Acceptors
H Donor LogD (pH = 5.5) 1.4237199 
LogD (pH = 7.4) 1.4138042  Log P 1.4238489 
Molar Refractivity 54.3591 cm3 Polarizability 20.545767 Å3
Polar Surface Area 67.87 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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