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116855-09-5 molecular structure
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1-methyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

ChemBase ID: 63440
Molecular Formular: C8H7N3O2
Molecular Mass: 177.16008
Monoisotopic Mass: 177.05382648
SMILES and InChIs

SMILES:
c1(nn(C)c2c1cccn2)C(=O)O
Canonical SMILES:
Cn1nc(c2c1nccc2)C(=O)O
InChI:
InChI=1S/C8H7N3O2/c1-11-7-5(3-2-4-9-7)6(10-11)8(12)13/h2-4H,1H3,(H,12,13)
InChIKey:
WEZYUZRHWLFJDN-UHFFFAOYSA-N

Cite this record

CBID:63440 http://www.chembase.cn/molecule-63440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
IUPAC Traditional name
1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid
Synonyms
1-Methyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CAS Number
116855-09-5
MDL Number
MFCD11109332
PubChem SID
162029179
PubChem CID
14140175

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14140175 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2854886  H Acceptors
H Donor LogD (pH = 5.5) -1.7418845 
LogD (pH = 7.4) -2.8456483  Log P 0.2416483 
Molar Refractivity 55.969 cm3 Polarizability 17.22687 Å3
Polar Surface Area 68.01 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
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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