CAS 920509-28-0

1 2D Structure

CAS 920509-28-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-amino-2,6-dichlorophenoxy)-5-propan-2-yl-1H-pyridazin-6-one

2.1.2 InChI

InChI=1S/C13H13Cl2N3O2/c1-6(2)8-5-11(17-18-13(8)19)20-12-9(14)3-7(16)4-10(12)15/h3-6H,16H2,1-2H3,(H,18,19)

2.1.3 InChI Key

PFQNEKHHAFIRRV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C1=CC(=NNC1=O)OC2=C(C=C(C=C2Cl)N)Cl

2.2 Other Identifiers

2.2.1 UNII

2V3AAN3FD2

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 920509-28-0

2. 2v3aan3fd2

3. Schembl2926289

4. Pfqnekhhafirrv-uhfffaoysa-n

5. Bs-46471

6. E74868

7. 3-(4-amino-2,6-dichlorophenoxy)-5-propan-2-yl-1h-pyridazin-6-one

8. 6-(4-amino-2,6-dichloro-phenoxy)-4-isopropyl-2h-pyridazin-3-one

9. 3(2h)-pyridazinone, 6-(4-amino-2,6-dichlorophenoxy)-4-(1-methylethyl)-

10. 6-(4-amino-2,6-dichlorophenoxy)-4-(1-methylethyl)-3(2h)-pyridazinone

2.4 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₃Cl₂N₃O₂
Molecular Weight	314.16 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	76.7
Heavy Atom Count	20
Formal Charge	0
Complexity	439
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

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