CAS 5788-58-9|4,5-dibromo-2H-pyridazin-3-one|4,5-Dibromo-3(2H)-pyridazinone|4,5-dibromo-2,3-dihydropyridazin-3-one|4,5-dibromopyridazin-3(2H)-one|4,5-二溴-3[2H]-哒嗪酮|4,5-Dibromo-3(2H)-pyridazinone

General Information

Structure

Molecular Formula

C₄H₂Br₂N₂O

Molecular Mass

253.87948

Exact Mass

251.85338669

Charge

0

InChI

InChI=1S/C4H2Br2N2O/c5-2-1-7-8-4(9)3(2)6/h1H,(H,8,9)

InChIKey

AGLQURQNVJVJNB-UHFFFAOYSA-N

Canonic Smiles

Brc1c(Br)cn[nH]c1=O

Isomeric Smiles

c1(c(=O)[nH]ncc1Br)Br

Calculated Properties

JChem

Acid pKa

8.127124

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.0971076

LogD (pH = 7.4)

1.0325863

Log P

1.0980145

Molar Refractivity

41.1795

Polarizability

15.264307

Polar Surface Area

41.46

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4,5-dibromo-2H-pyridazin-3-one

Synonyms

4,5-Dibromo-3(2H)-pyridazinone4,5-dibromopyridazin-3(2H)-one4,5-二溴-3[2H]-哒嗪酮4,5-Dibromo-3(2H)-pyridazinone

IUPAC name

4,5-dibromo-2,3-dihydropyridazin-3-one

Names and Identifiers

Registration numbers

MDL Number

CAS Number

Beilstein Number

PubChem SID

PubChem CID

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:42113