1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyaniline

2.1.2 InChI

InChI=1S/C13H12Cl3N3O/c1-6(2)8-5-11(18-19-13(8)16)20-12-9(14)3-7(17)4-10(12)15/h3-6H,17H2,1-2H3

2.1.3 InChI Key

IJIULYGLIRUFPE-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

G29BC2GTK9

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 920509-27-9

2. Mfcd32184611

3. 3,5-dichloro-4-[(6-chloro-5-isopropylpyridazin-3-yl)oxy]aniline

4. Resmetirom Impurity 5

5. G29bc2gtk9

6. C13h12cl3n3o

7. Schembl13116309

8. Schembl30820597

9. 3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyaniline

10. 3,5-dichloro-4-[(6-chloro-5-isopropyl-3-pyridazinyl)oxy]aniline

11. Resmetirom (mgl-3196) Impurity 66

12. Bs-45386

13. Sy283873

14. Db-090441

15. E74860

16. F847569

17. 3,5-dichloro-4-(6-chloro-5-isopropyl-pyridazin-3-yl)oxy-aniline

18. 4-(6-chloro-5-isopropylpyridazin-3-yloxy)-3,5-dichlorobenzenamine

19. 3,5-dichloro-4-[[6-chloro-5-(1-methylethyl)-3-pyridazinyl]oxy]benzenamine

20. Benzenamine, 3,5-dichloro-4-[[6-chloro-5-(1-methylethyl)-3-pyridazinyl]oxy]-

2.4 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₂Cl₃N₃O
Molecular Weight	332.6 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	61
Heavy Atom Count	20
Formal Charge	0
Complexity	309
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 920509-27-9