CAS 121582-55-6|methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate|Methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)-phenyl]-1,6-dihydro-3-pyridazinecarboxylate|methyl 4-hydrox...

General Information

Structure

Molecular Formula

C₁₃H₉F₃N₂O₄

Molecular Mass

314.2167696

Exact Mass

314.05144144

Charge

InChI

InChI=1S/C13H9F3N2O4/c1-22-12(21)11-9(19)6-10(20)18(17-11)8-4-2-3-7(5-8)13(14,15)16/h2-6,19H,1H3

InChIKey

WTLMSGGYGXMVQD-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)cc1O

Isomeric Smiles

n1n(c(=O)cc(c1C(=O)OC)O)c1cc(ccc1)C(F)(F)F

Calculated Properties

JChem

Acid pKa

3.9578218

H Acceptors

H Donor

LogD (pH = 5.5)

1.0045664

LogD (pH = 7.4)

-0.62817776

Log P

2.5545826

Molar Refractivity

69.6168

Polarizability

25.130106

Polar Surface Area

79.2

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

Synonyms

Methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)-phenyl]-1,6-dihydro-3-pyridazinecarboxylateMethyl 1,6-dihydro-4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazin-3-carboxylate 97%methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydro-3-pyridazinecarboxylate

IUPAC name

methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridazine-3-carboxylate

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem CID

PubChem SID