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916325-84-3 molecular structure
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methyl 5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

ChemBase ID: 65889
Molecular Formular: C8H6BrN3O2
Molecular Mass: 256.05614
Monoisotopic Mass: 254.96433845
SMILES and InChIs

SMILES:
c1(cnc2c(c1)c(n[nH]2)C(=O)OC)Br
Canonical SMILES:
COC(=O)c1n[nH]c2c1cc(Br)cn2
InChI:
InChI=1S/C8H6BrN3O2/c1-14-8(13)6-5-2-4(9)3-10-7(5)12-11-6/h2-3H,1H3,(H,10,11,12)
InChIKey:
NWAGLGKQKQZPHF-UHFFFAOYSA-N

Cite this record

CBID:65889 http://www.chembase.cn/molecule-65889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
IUPAC Traditional name
methyl 5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylate
Synonyms
Methyl 5-bromo-1H-pyrazolo-[3,4-b]pyridine-3-carboxylate
CAS Number
916325-84-3
MDL Number
MFCD16661098
PubChem SID
162031628
PubChem CID
52911270

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 52911270 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.901027  H Acceptors
H Donor LogD (pH = 5.5) 1.403964 
LogD (pH = 7.4) 1.3910167  Log P 1.4041772 
Molar Refractivity 53.1449 cm3 Polarizability 20.500841 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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