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1000018-24-5 molecular structure
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ethyl 2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetate

ChemBase ID: 44374
Molecular Formular: C12H18N4O3
Molecular Mass: 266.29632
Monoisotopic Mass: 266.13789046
SMILES and InChIs

SMILES:
n1(c(=O)cc(cn1)N1CCNCC1)CC(=O)OCC
Canonical SMILES:
CCOC(=O)Cn1ncc(cc1=O)N1CCNCC1
InChI:
InChI=1S/C12H18N4O3/c1-2-19-12(18)9-16-11(17)7-10(8-14-16)15-5-3-13-4-6-15/h7-8,13H,2-6,9H2,1H3
InChIKey:
RVWYQADKYFRQJZ-UHFFFAOYSA-N

Cite this record

CBID:44374 http://www.chembase.cn/molecule-44374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[6-oxo-4-(piperazin-1-yl)-1,6-dihydropyridazin-1-yl]acetate
IUPAC Traditional name
ethyl 2-[6-oxo-4-(piperazin-1-yl)pyridazin-1-yl]acetate
Synonyms
Ethyl 2-[6-oxo-4-piperazino-1(6H)-pyridazinyl]acetate
Ethyl [6-oxo-4-piperazin-1-yl-6H-pyridazin-1-yl]acetate
CAS Number
1000018-24-5
MDL Number
MFCD09864837
PubChem SID
162049137
PubChem CID
42544148

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42544148 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.9780908  LogD (pH = 7.4) -2.4874923 
Log P -0.9529166  Molar Refractivity 70.9095 cm3
Polarizability 26.564583 Å3 Polar Surface Area 74.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
145 - 150 °C expand Show data source
145-150°C expand Show data source
Storage Warning
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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