CAS 18591-57-6

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Also known as: 18591-57-6, 5,6-diphenyl-1h-pyrazin-2-one, 5,6-diphenylpyrazinol, 5,6-diphenyl-2-pyrazinol, Pyrazinol, 5,6-diphenyl- (8ci); 2-hydroxy-5,6-diphenylpyrazine; 5,6-diphenyl-2(1h)-pyrazinone; 5,6-diphenyl-2-hydroxypyrazine, 2-hydroxy-5,6-diphenylpyrazine

Molecular Formula

C₁₆H₁₂N₂O

Molecular Weight

248.28 g/mol

InChI Key

LTWBZUZTTUVPIM-UHFFFAOYSA-N

1 2D Structure

CAS 18591-57-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,6-diphenyl-1H-pyrazin-2-one

2.1.2 InChI

InChI=1S/C16H12N2O/c19-14-11-17-15(12-7-3-1-4-8-12)16(18-14)13-9-5-2-6-10-13/h1-11H,(H,18,19)

2.1.3 InChI Key

LTWBZUZTTUVPIM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C2=C(N=CC(=O)N2)C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 18591-57-6

2. 5,6-diphenyl-1h-pyrazin-2-one

3. 5,6-diphenylpyrazinol

4. 5,6-diphenyl-2-pyrazinol

5. Pyrazinol, 5,6-diphenyl- (8ci); 2-hydroxy-5,6-diphenylpyrazine; 5,6-diphenyl-2(1h)-pyrazinone; 5,6-diphenyl-2-hydroxypyrazine

6. 2-hydroxy-5,6-diphenylpyrazine

7. Chemdiv2_002136

8. 5,6-diphenylpyrazine-2-ol

9. 5,6-diphenyl-2-pyrazinol #

10. Amy255

11. Schembl1888851

12. Dtxsid20347222

13. Hms1375b02

14. 5,6-diphenyl-pyrazin-2(1h)-one

15. Bcp14935

16. Cs-m3067

17. Zinc8931833

18. Mfcd00234902

19. Pyrazine, 2,3-diphenyl-5-hydroxy-

20. Stk767612

21. Akos001730602

22. Ccg-329616

23. Ds-13123

24. Db-011395

25. Ft-0729415

26. Ac-907/25005315

27. Sr-01000537712

28. Sr-01000537712-1

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₂N₂O
Molecular Weight	248.28 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	248.094963011 g/mol
Monoisotopic Mass	248.094963011 g/mol
Topological Polar Surface Area	41.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	399
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