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MFCD22383941 molecular structure
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6-bromo-1-cyclopentyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

ChemBase ID: 71390
Molecular Formular: C11H12BrN3O
Molecular Mass: 282.13648
Monoisotopic Mass: 281.01637402
SMILES and InChIs

SMILES:
c1(=O)[nH]c2c(n1C1CCCC1)cc(cn2)Br
Canonical SMILES:
Brc1cnc2c(c1)n(C1CCCC1)c(=O)[nH]2
InChI:
InChI=1S/C11H12BrN3O/c12-7-5-9-10(13-6-7)14-11(16)15(9)8-3-1-2-4-8/h5-6,8H,1-4H2,(H,13,14,16)
InChIKey:
ZVWUCCKPQWUUHF-UHFFFAOYSA-N

Cite this record

CBID:71390 http://www.chembase.cn/molecule-71390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1-cyclopentyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
IUPAC Traditional name
6-bromo-1-cyclopentyl-3H-imidazo[4,5-b]pyridin-2-one
Synonyms
6-Bromo-1-cyclopentyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
MDL Number
MFCD22383941
PubChem SID
162036980
PubChem CID
71299221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71299221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.67931  H Acceptors
H Donor LogD (pH = 5.5) 2.6906111 
LogD (pH = 7.4) 2.690431  Log P 2.6906483 
Molar Refractivity 65.3033 cm3 Polarizability 24.236675 Å3
Polar Surface Area 45.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165 - 168 °C expand Show data source
165-168°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% 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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