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76006-13-8 molecular structure
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3-bromo-1H-pyrazolo[3,4-c]pyridine

ChemBase ID: 87343
Molecular Formular: C6H4BrN3
Molecular Mass: 198.02006
Monoisotopic Mass: 196.95885914
SMILES and InChIs

SMILES:
n1ccc2c(c1)[nH]nc2Br
Canonical SMILES:
Brc1n[nH]c2c1ccnc2
InChI:
InChI=1S/C6H4BrN3/c7-6-4-1-2-8-3-5(4)9-10-6/h1-3H,(H,9,10)
InChIKey:
ANQCOJNSEVIFFL-UHFFFAOYSA-N

Cite this record

CBID:87343 http://www.chembase.cn/molecule-87343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1H-pyrazolo[3,4-c]pyridine
IUPAC Traditional name
3-bromo-1H-pyrazolo[3,4-c]pyridine
Synonyms
3-Bromo-6-azaindazole
3-Bromo-1H-pyrazolo[3,4-c]pyridine
CAS Number
76006-13-8
MDL Number
MFCD08234919
PubChem SID
162074449
PubChem CID
12668493

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR30745 external link Add to cart Please log in.
Data Source Data ID
PubChem 12668493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.274585  H Acceptors
H Donor LogD (pH = 5.5) 1.0518569 
LogD (pH = 7.4) 1.0472807  Log P 1.0529099 
Molar Refractivity 42.3812 cm3 Polarizability 16.607693 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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