Home > Compound List > Compound details
28419-11-6 molecular structure
click picture or here to close

3,5-dibromo-1,4-dihydropyridin-4-one

ChemBase ID: 89240
Molecular Formular: C5H3Br2NO
Molecular Mass: 252.89142
Monoisotopic Mass: 250.85813772
SMILES and InChIs

SMILES:
[nH]1cc(c(=O)c(c1)Br)Br
Canonical SMILES:
Brc1c[nH]cc(c1=O)Br
InChI:
InChI=1S/C5H3Br2NO/c6-3-1-8-2-4(7)5(3)9/h1-2H,(H,8,9)
InChIKey:
MXBBVOSRBZCCOD-UHFFFAOYSA-N

Cite this record

CBID:89240 http://www.chembase.cn/molecule-89240.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dibromo-1,4-dihydropyridin-4-one
IUPAC Traditional name
3,5-dibromo-1H-pyridin-4-one
Synonyms
3,5-Dibromo-1,4-dihydropyridin-4-one
3,5-Dibromo-1H-pyridin-4-one
CAS Number
28419-11-6
MDL Number
MFCD00955615
PubChem SID
162076122
PubChem CID
99252

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 99252 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.055893  H Acceptors
H Donor LogD (pH = 5.5) 1.9235905 
LogD (pH = 7.4) 1.8426248  Log P 1.9247389 
Molar Refractivity 42.835 cm3 Polarizability 15.963 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.768 expand Show data source
Purity
95+% 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