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1122-63-0 molecular structure
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1-(pyridazin-3-yl)ethan-1-one

ChemBase ID: 63221
Molecular Formular: C6H6N2O
Molecular Mass: 122.12464
Monoisotopic Mass: 122.04801282
SMILES and InChIs

SMILES:
n1c(C(=O)C)cccn1
Canonical SMILES:
CC(=O)c1cccnn1
InChI:
InChI=1S/C6H6N2O/c1-5(9)6-3-2-4-7-8-6/h2-4H,1H3
InChIKey:
FTSKLNSVINAQGJ-UHFFFAOYSA-N

Cite this record

CBID:63221 http://www.chembase.cn/molecule-63221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridazin-3-yl)ethan-1-one
IUPAC Traditional name
1-(pyridazin-3-yl)ethanone
Synonyms
1-Pyridazin-3-ylethanone
1-(pyridazin-3-yl)ethanone
CAS Number
1122-63-0
MDL Number
MFCD13189577
PubChem SID
162028960
PubChem CID
352755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 352755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.372772  H Acceptors
H Donor LogD (pH = 5.5) -0.28070238 
LogD (pH = 7.4) -0.2806988  Log P -0.28069872 
Molar Refractivity 33.7952 cm3 Polarizability 12.300678 Å3
Polar Surface Area 42.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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
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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