Home > Compound List > Compound details
15813-09-9 molecular structure
click picture or here to close

4,5-diiodo-1H-imidazole

ChemBase ID: 60159
Molecular Formular: C3H2I2N2
Molecular Mass: 319.87032
Monoisotopic Mass: 319.83074407
SMILES and InChIs

SMILES:
c1nc(c([nH]1)I)I
Canonical SMILES:
Ic1[nH]cnc1I
InChI:
InChI=1S/C3H2I2N2/c4-2-3(5)7-1-6-2/h1H,(H,6,7)
InChIKey:
XMWPTVMTXKJONE-UHFFFAOYSA-N

Cite this record

CBID:60159 http://www.chembase.cn/molecule-60159.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-diiodo-1H-imidazole
IUPAC Traditional name
4,5-diiodo-1H-imidazole
Synonyms
4,5-Diiodo-1H-imidazole
CAS Number
15813-09-9
MDL Number
MFCD00963878
PubChem SID
162025900
PubChem CID
2773382

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.873252  H Acceptors
H Donor LogD (pH = 5.5) 1.9550979 
LogD (pH = 7.4) 1.9659505  Log P 1.9675379 
Molar Refractivity 43.7448 cm3 Polarizability 18.318607 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
180-181°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% 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