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1019108-05-4 molecular structure
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3H-imidazo[4,5-b]pyridine-5-carboxylic acid

ChemBase ID: 113990
Molecular Formular: C7H5N3O2
Molecular Mass: 163.1335
Monoisotopic Mass: 163.03817642
SMILES and InChIs

SMILES:
n1c2[nH]cnc2ccc1C(=O)O
Canonical SMILES:
OC(=O)c1ccc2c(n1)[nH]cn2
InChI:
InChI=1S/C7H5N3O2/c11-7(12)5-2-1-4-6(10-5)9-3-8-4/h1-3H,(H,11,12)(H,8,9,10)
InChIKey:
NRVIZYWYHXROKA-UHFFFAOYSA-N

Cite this record

CBID:113990 http://www.chembase.cn/molecule-113990.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3H-imidazo[4,5-b]pyridine-5-carboxylic acid
IUPAC Traditional name
3H-imidazo[4,5-b]pyridine-5-carboxylic acid
Synonyms
3H-Imidazo[4,5-b]pyridine-5-carboxylic acid
CAS Number
1019108-05-4
MDL Number
MFCD09863858
PubChem SID
162099428
PubChem CID
21818978

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21818978 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7997482  H Acceptors
H Donor LogD (pH = 5.5) -1.3865927 
LogD (pH = 7.4) -2.8682787  Log P 0.22087052 
Molar Refractivity 39.6484 cm3 Polarizability 15.4778185 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.10153 expand Show data source
Hydrophobicity(logP)
1.039 expand Show data source
Purity
95% expand Show data source
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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