Home > Compound List > Compound details
757978-18-0 molecular structure
click picture or here to close

5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 17958
Molecular Formular: C7H4BrIN2
Molecular Mass: 322.92853
Monoisotopic Mass: 321.86025814
SMILES and InChIs

SMILES:
c12c(cc(cn1)Br)c(c[nH]2)I
Canonical SMILES:
Brc1cnc2c(c1)c(I)c[nH]2
InChI:
InChI=1S/C7H4BrIN2/c8-4-1-5-6(9)3-11-7(5)10-2-4/h1-3H,(H,10,11)
InChIKey:
GIPGJYARDOQGDJ-UHFFFAOYSA-N

Cite this record

CBID:17958 http://www.chembase.cn/molecule-17958.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
5-bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine
Synonyms
5-Bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine
5-Bromo-3-iodo-1H-pyrrolo[2,3-b]pyridine
5-Bromo-3-iodo-7-azaindole
5-溴-3-碘-1H-吡咯并[2,3-b]吡啶
5-溴-3-碘-7-氮杂吲哚
CAS Number
757978-18-0
MDL Number
MFCD07779519
PubChem SID
160981265
PubChem CID
24229212

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.998008  H Acceptors
H Donor LogD (pH = 5.5) 2.9193842 
LogD (pH = 7.4) 2.919493  Log P 2.9194946 
Molar Refractivity 55.9255 cm3 Polarizability 22.197557 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
227.3-227.7°C expand Show data source
234-239 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C7H4BrIN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 702307 external link
Packaging
1 g in glass bottle

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