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129611-33-2 molecular structure
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2-bromo-4,6-diiodopyridin-3-ol

ChemBase ID: 50949
Molecular Formular: C5H2BrI2NO
Molecular Mass: 425.78842
Monoisotopic Mass: 424.74092169
SMILES and InChIs

SMILES:
n1c(c(c(cc1I)I)O)Br
Canonical SMILES:
Ic1cc(I)c(c(n1)Br)O
InChI:
InChI=1S/C5H2BrI2NO/c6-5-4(10)2(7)1-3(8)9-5/h1,10H
InChIKey:
NMUVKBWSRKKBFO-UHFFFAOYSA-N

Cite this record

CBID:50949 http://www.chembase.cn/molecule-50949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4,6-diiodopyridin-3-ol
IUPAC Traditional name
2-bromo-4,6-diiodopyridin-3-ol
Synonyms
2-Bromo-4,6-diiodo-3-pyridinol
CAS Number
129611-33-2
MDL Number
MFCD11044275
PubChem SID
162055712
PubChem CID
14595216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14595216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.7714868  H Acceptors
H Donor LogD (pH = 5.5) 3.1362915 
LogD (pH = 7.4) 1.9896264  Log P 3.3167593 
Molar Refractivity 60.7801 cm3 Polarizability 24.325119 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142 - 144 °C expand Show data source
142-144°C expand Show data source
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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