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1187830-49-4 molecular structure
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methyl 2-bromo-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate

ChemBase ID: 64887
Molecular Formular: C9H8BrN3O2
Molecular Mass: 270.08272
Monoisotopic Mass: 268.97998851
SMILES and InChIs

SMILES:
c1(cnc2c(c1)nc(n2C)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1cnc2c(c1)nc(n2C)Br
InChI:
InChI=1S/C9H8BrN3O2/c1-13-7-6(12-9(13)10)3-5(4-11-7)8(14)15-2/h3-4H,1-2H3
InChIKey:
DYRODOOKNCCFGR-UHFFFAOYSA-N

Cite this record

CBID:64887 http://www.chembase.cn/molecule-64887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-bromo-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate
IUPAC Traditional name
methyl 2-bromo-3-methylimidazo[4,5-b]pyridine-6-carboxylate
Synonyms
Methyl 2-bromo-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxylate
CAS Number
1187830-49-4
MDL Number
MFCD11973820
PubChem SID
162030626
PubChem CID
46839988

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46839988 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7005103  LogD (pH = 7.4) 1.7005137 
Log P 1.7005137  Molar Refractivity 57.311 cm3
Polarizability 22.320866 Å3 Polar Surface Area 57.01 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
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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