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MFCD00793844 molecular structure
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4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydropyridazin-3-one

ChemBase ID: 40792
Molecular Formular: C13H11Cl2F3N4O2
Molecular Mass: 383.1532496
Monoisotopic Mass: 382.02111563
SMILES and InChIs

SMILES:
n1(c(=O)c(c(cn1)N(CCO)C)Cl)c1ncc(cc1Cl)C(F)(F)F
Canonical SMILES:
OCCN(c1cnn(c(=O)c1Cl)c1ncc(cc1Cl)C(F)(F)F)C
InChI:
InChI=1S/C13H11Cl2F3N4O2/c1-21(2-3-23)9-6-20-22(12(24)10(9)15)11-8(14)4-7(5-19-11)13(16,17)18/h4-6,23H,2-3H2,1H3
InChIKey:
VEGZQRFQYOFODW-UHFFFAOYSA-N

Cite this record

CBID:40792 http://www.chembase.cn/molecule-40792.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-[(2-hydroxyethyl)(methyl)amino]-2,3-dihydropyridazin-3-one
IUPAC Traditional name
4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-[(2-hydroxyethyl)(methyl)amino]pyridazin-3-one
Synonyms
4-Chloro-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-5-[(2-hydroxyethyl)methylamino]-3(2H)-pyridazinone 97%
4-chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[(2-hydroxyethyl)(methyl)amino]-3(2H)-pyridazinone
4-Chloro-2-[3-chloro-5-(trifluoromethyl)-2-pyridin yl]-5-[(2-hydroxyethyl)(methyl)amino]-3(2H)-pyrida
MDL Number
MFCD00793844
PubChem SID
162045555
PubChem CID
1471393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1471393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.579678  H Acceptors
H Donor LogD (pH = 5.5) 2.0895846 
LogD (pH = 7.4) 2.0896459  Log P 2.0896468 
Molar Refractivity 84.3481 cm3 Polarizability 30.327988 Å3
Polar Surface Area 69.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
149 - 151 °C expand Show data source
149-151°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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