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228710-82-5 molecular structure
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5-bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridine

ChemBase ID: 67819
Molecular Formular: C11H11BrN2
Molecular Mass: 251.12244
Monoisotopic Mass: 250.01056036
SMILES and InChIs

SMILES:
c1(ccc(cn1)Br)n1c(ccc1C)C
Canonical SMILES:
Brc1ccc(nc1)n1c(C)ccc1C
InChI:
InChI=1S/C11H11BrN2/c1-8-3-4-9(2)14(8)11-6-5-10(12)7-13-11/h3-7H,1-2H3
InChIKey:
QWMFKVNJIYNWII-UHFFFAOYSA-N

Cite this record

CBID:67819 http://www.chembase.cn/molecule-67819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridine
IUPAC Traditional name
5-bromo-2-(2,5-dimethylpyrrol-1-yl)pyridine
Synonyms
5-Bromo-2-(2,5-dimethyl-1H-pyrrol-1-yl)pyridine
CAS Number
228710-82-5
MDL Number
MFCD01125286
PubChem SID
162033554
PubChem CID
12043622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12043622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7689736  LogD (pH = 7.4) 2.769296 
Log P 2.7693  Molar Refractivity 71.8892 cm3
Polarizability 23.008636 Å3 Polar Surface Area 17.82 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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