Home > Compound List > Compound details
1086398-12-0 molecular structure
click picture or here to close

4-bromo-1H-imidazo[4,5-c]pyridine

ChemBase ID: 89133
Molecular Formular: C6H4BrN3
Molecular Mass: 198.02006
Monoisotopic Mass: 196.95885914
SMILES and InChIs

SMILES:
n1ccc2c(c1Br)nc[nH]2
Canonical SMILES:
Brc1nccc2c1nc[nH]2
InChI:
InChI=1S/C6H4BrN3/c7-6-5-4(1-2-8-6)9-3-10-5/h1-3H,(H,9,10)
InChIKey:
BHRISABNDGCDRK-UHFFFAOYSA-N

Cite this record

CBID:89133 http://www.chembase.cn/molecule-89133.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1H-imidazo[4,5-c]pyridine
IUPAC Traditional name
4-bromo-1H-imidazo[4,5-c]pyridine
Synonyms
4-Bromo-5-azabenzimidazole
4-Bromo-1H-imidazo[4,5-c]pyridine
CAS Number
1086398-12-0
PubChem SID
162076017
PubChem CID
50999157

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR46121 external link Add to cart Please log in.
Data Source Data ID
PubChem 50999157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.062685  H Acceptors
H Donor LogD (pH = 5.5) 0.9120194 
LogD (pH = 7.4) 1.0137291  Log P 1.0161062 
Molar Refractivity 41.2766 cm3 Polarizability 16.613712 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle