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861881-02-9 molecular structure
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4-iodo-1H-pyrazolo[3,4-b]pyridine

ChemBase ID: 291856
Molecular Formular: C6H4IN3
Molecular Mass: 245.02053
Monoisotopic Mass: 244.94499514
SMILES and InChIs

SMILES:
Ic1ccnc2c1cn[nH]2
Canonical SMILES:
Ic1ccnc2c1cn[nH]2
InChI:
InChI=1S/C6H4IN3/c7-5-1-2-8-6-4(5)3-9-10-6/h1-3H,(H,8,9,10)
InChIKey:
PEHWWSPOLYSDBW-UHFFFAOYSA-N

Cite this record

CBID:291856 http://www.chembase.cn/molecule-291856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-1H-pyrazolo[3,4-b]pyridine
IUPAC Traditional name
4-iodo-1H-pyrazolo[3,4-b]pyridine
Synonyms
4-Iodo-1H-pyrazolo[3,4-b]pyridine
CAS Number
861881-02-9
MDL Number
MFCD11846314
PubChem SID
180677387
PubChem CID
57642801

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD235554 Please log in.
Data Source Data ID
PubChem 57642801 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.213056  H Acceptors
H Donor LogD (pH = 5.5) 1.3750143 
LogD (pH = 7.4) 1.3743904  Log P 1.3750418 
Molar Refractivity 47.2313 cm3 Polarizability 18.308842 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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