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317840-04-3 molecular structure
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7-bromo-1-methyl-1H-imidazo[4,5-c]pyridine

ChemBase ID: 44988
Molecular Formular: C7H6BrN3
Molecular Mass: 212.04664
Monoisotopic Mass: 210.97450921
SMILES and InChIs

SMILES:
n1cc(c2c(c1)ncn2C)Br
Canonical SMILES:
Cn1cnc2c1c(Br)cnc2
InChI:
InChI=1S/C7H6BrN3/c1-11-4-10-6-3-9-2-5(8)7(6)11/h2-4H,1H3
InChIKey:
JDHYFPSQNGSLOM-UHFFFAOYSA-N

Cite this record

CBID:44988 http://www.chembase.cn/molecule-44988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-1-methyl-1H-imidazo[4,5-c]pyridine
IUPAC Traditional name
7-bromo-1-methylimidazo[4,5-c]pyridine
Synonyms
7-Bromo-1-methyl-1H-imidazo[4,5-c]pyridine
7-Bromo-1-methyl-1H-imidazo[4,5-c]pyridine
CAS Number
317840-04-3
MDL Number
MFCD00225947
PubChem SID
162049751
PubChem CID
929634

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0337063  LogD (pH = 7.4) 1.0342532 
Log P 1.0342603  Molar Refractivity 45.3311 cm3
Polarizability 18.304161 Å3 Polar Surface Area 30.71 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
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
Empirical Formula (Hill Notation)
C7H6BrN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001224 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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