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36725-28-7 molecular structure
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6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

ChemBase ID: 287269
Molecular Formular: C11H13N3O
Molecular Mass: 203.24042
Monoisotopic Mass: 203.10586205
SMILES and InChIs

SMILES:
O=C1CC(C)C(=NN1)c1ccc(N)cc1
Canonical SMILES:
CC1CC(=O)NN=C1c1ccc(cc1)N
InChI:
InChI=1S/C11H13N3O/c1-7-6-10(15)13-14-11(7)8-2-4-9(12)5-3-8/h2-5,7H,6,12H2,1H3,(H,13,15)
InChIKey:
GDMRFHZLKNYRRO-UHFFFAOYSA-N

Cite this record

CBID:287269 http://www.chembase.cn/molecule-287269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-aminophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
IUPAC Traditional name
6-(4-aminophenyl)-5-methyl-4,5-dihydro-2H-pyridazin-3-one
Synonyms
6-(4-Aminophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
6-(4-AMinophenyl)-5-Methyl-4,5-dihydro-2H-pyridazin-3-one
CAS Number
36725-28-7
PubChem SID
180672800
PubChem CID
161928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 161928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.787519  H Acceptors
H Donor LogD (pH = 5.5) 0.08536208 
LogD (pH = 7.4) 0.6987103  Log P 0.7163743 
Molar Refractivity 58.9083 cm3 Polarizability 21.869774 Å3
Polar Surface Area 67.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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