CAS 1300690-48-5

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Also known as: 1300690-48-5, Ap-24600, Ap24600, 3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methylbenzoic acid, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid

Molecular Formula

C₁₆H₁₁N₃O₂

Molecular Weight

277.28 g/mol

InChI Key

SCMPXDBRMCTALZ-UHFFFAOYSA-N

FDA UNII

OZ477A282R

1 2D Structure

CAS 1300690-48-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid

2.1.2 InChI

InChI=1S/C16H11N3O2/c1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15/h2-5,8-10H,1H3,(H,20,21)

2.1.3 InChI Key

SCMPXDBRMCTALZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C(=O)O)C#CC2=CN=C3N2N=CC=C3

2.2 Other Identifiers

2.2.1 UNII

OZ477A282R

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1300690-48-5

2. Ap-24600

3. Ap24600

4. 3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methylbenzoic Acid

5. 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic Acid

6. 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic Acid

7. Oz477a282r

8. Mfcd27980055

9. Benzoic Acid, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-

10. Benzoic Acid, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-

11. Unii-oz477a282r

12. Schembl589881

13. Amy40099

14. Bcp29605

15. Nsc804635

16. Zinc114164955

17. Hy-w059917

18. Nsc-804635

19. Sb17753

20. As-52045

21. Da-12847

22. Sy099618

23. Cs-0051771

24. Ft-0715299

25. P14225

26. A854963

27. Q27285925

28. 3-(3-imidazo[1,2-b]pyridazinylethynyl)-4-methylbenzoic Acid

29. 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoicacid

30. 3-((imidazo(1,2-b)pyridazin-3-yl)ethynyl)-4-methylbenzoic Acid

31. Ap24600;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-benzoic Acid Pound>>benzoic Acid, 3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-

2.4 Create Date

2012-08-19

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₁N₃O₂
Molecular Weight	277.28 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	277.085126602 g/mol
Monoisotopic Mass	277.085126602 g/mol
Topological Polar Surface Area	67.5 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	467
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