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123696-01-5 molecular structure
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5-methoxy-2,3-dihydropyridazin-3-one

ChemBase ID: 286885
Molecular Formular: C5H6N2O2
Molecular Mass: 126.11334
Monoisotopic Mass: 126.04292744
SMILES and InChIs

SMILES:
COc1cc(=O)[nH]nc1
Canonical SMILES:
COc1cc(=O)[nH]nc1
InChI:
InChI=1S/C5H6N2O2/c1-9-4-2-5(8)7-6-3-4/h2-3H,1H3,(H,7,8)
InChIKey:
NRILSJUKEHQBLU-UHFFFAOYSA-N

Cite this record

CBID:286885 http://www.chembase.cn/molecule-286885.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2,3-dihydropyridazin-3-one
IUPAC Traditional name
5-methoxy-2H-pyridazin-3-one
Synonyms
5-Methoxypyridazin-3(2H)-one
CAS Number
123696-01-5
PubChem SID
180672416
PubChem CID
820664

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 820664 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.304202  H Acceptors
H Donor LogD (pH = 5.5) -0.6869757 
LogD (pH = 7.4) -0.6874491  Log P -0.6869697 
Molar Refractivity 32.6795 cm3 Polarizability 11.67266 Å3
Polar Surface Area 50.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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