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121582-55-6 | 3-Pyridazinecarboxylic acid, 1,6-dihydro-4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-, methyl ester
CAS No: 121582-55-6 Catalog No: AG0015BT MDL No:MFCD00141006
Product Description
Catalog Number:
AG0015BT
Chemical Name:
3-Pyridazinecarboxylic acid, 1,6-dihydro-4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]-, methyl ester
CAS Number:
121582-55-6
Molecular Formula:
C13H9F3N2O4
Molecular Weight:
314.2168
MDL Number:
MFCD00141006
IUPAC Name:
methyl 4-hydroxy-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
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
InChI Key:
WTLMSGGYGXMVQD-UHFFFAOYSA-N
SMILES:
COC(=O)c1nn(c2cccc(c2)C(F)(F)F)c(=O)cc1O
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.051g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
314.22g/mol
Monoisotopic Mass:
314.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
79.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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