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5436-01-1 molecular structure
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6-hydroxy-2-methyl-2,3-dihydropyridazin-3-one

ChemBase ID: 58387
Molecular Formular: C5H6N2O2
Molecular Mass: 126.11334
Monoisotopic Mass: 126.04292744
SMILES and InChIs

SMILES:
c1cc(=O)n(nc1O)C
Canonical SMILES:
Cn1nc(O)ccc1=O
InChI:
InChI=1S/C5H6N2O2/c1-7-5(9)3-2-4(8)6-7/h2-3H,1H3,(H,6,8)
InChIKey:
UAECOHJYXUJDOF-UHFFFAOYSA-N

Cite this record

CBID:58387 http://www.chembase.cn/molecule-58387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-hydroxy-2-methyl-2,3-dihydropyridazin-3-one
IUPAC Traditional name
6-hydroxy-2-methylpyridazin-3-one
Synonyms
6-Hydroxy-2-methylpyridazin-3(2H)-one
6-hydroxy-2-methyl-2,3-dihydropyridazin-3-one
CAS Number
5436-01-1
MDL Number
MFCD00176268
PubChem SID
162063150
PubChem CID
95157

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 95157 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.815376  H Acceptors
H Donor LogD (pH = 5.5) -0.19119108 
LogD (pH = 7.4) -0.8552656  Log P -0.1706804 
Molar Refractivity 32.0698 cm3 Polarizability 11.438342 Å3
Polar Surface Area 52.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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