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132814-16-5 molecular structure
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6-phenyl-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

ChemBase ID: 40080
Molecular Formular: C14H16N4O
Molecular Mass: 256.30304
Monoisotopic Mass: 256.13241115
SMILES and InChIs

SMILES:
c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCNCC1
Canonical SMILES:
O=c1[nH]nc(c(c1)N1CCNCC1)c1ccccc1
InChI:
InChI=1S/C14H16N4O/c19-13-10-12(18-8-6-15-7-9-18)14(17-16-13)11-4-2-1-3-5-11/h1-5,10,15H,6-9H2,(H,16,19)
InChIKey:
BTLOOVKBRJZVLB-UHFFFAOYSA-N

Cite this record

CBID:40080 http://www.chembase.cn/molecule-40080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-phenyl-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
IUPAC Traditional name
6-phenyl-5-(piperazin-1-yl)-2H-pyridazin-3-one
Synonyms
6-Phenyl-5-piperazino-3(2H)-pyridazinone
6-Phenyl-5-piperazin-1-yl-2H-pyridazin-3-one
CAS Number
132814-16-5
MDL Number
MFCD02571097
PubChem SID
162044843
PubChem CID
2767916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2767916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.263542  H Acceptors
H Donor LogD (pH = 5.5) -2.2689304 
LogD (pH = 7.4) -0.77782786  Log P 0.5528002 
Molar Refractivity 75.153 cm3 Polarizability 27.944357 Å3
Polar Surface Area 56.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
268 - 272 °C expand Show data source
268-272°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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