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Also known as: 51410-30-1, Catalin sodium, Pirenoxine sodium salt, Sodium 1-hydroxy-5-oxo-5h-pyrido[3,2-a]phenoxazine-3-carboxylate, 95ju7urf64, Sodium;1,5-dioxo-4h-pyrido[3,2-a]phenoxazine-3-carboxylate

Molecular Formula

C₁₆H₇N₂NaO₅

Molecular Weight

330.23 g/mol

InChI Key

HDQXPMXHXZNPKE-UHFFFAOYSA-M

FDA UNII

95JU7URF64

1 2D Structure

Pirenoxine Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylate

2.1.2 InChI

InChI=1S/C16H8N2O5.Na/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12;/h1-6H,(H,18,19)(H,21,22);/q;+1/p-1

2.1.3 InChI Key

HDQXPMXHXZNPKE-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)N=C3C(=CC(=O)C4=C3C(=O)C=C(N4)C(=O)[O-])O2.[Na+]

2.2 Other Identifiers

2.2.1 UNII

95JU7URF64

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 51410-30-1

2. Catalin Sodium

3. Pirenoxine Sodium Salt

4. Sodium 1-hydroxy-5-oxo-5h-pyrido[3,2-a]phenoxazine-3-carboxylate

5. 95ju7urf64

6. Sodium;1,5-dioxo-4h-pyrido[3,2-a]phenoxazine-3-carboxylate

7. 5h-pyrido(3,2-a)phenoxazine-3-carboxylic Acid, 1-hydroxy-5-oxo-, Monosodium Salt

8. Sodium 1-hydroxy-5-oxo-5h-pyrido(3,2-a)phenoxazine-3-carboxylate

9. Clarvisan (tn)

10. Ncgc00167452-01

11. Einecs 257-181-6

12. Unii-95ju7urf64

13. Pirfenoxone Sodium

14. 1-hydroxy-5-oxo-5h-pyrido(3,2-a)phenoxazine-3-carboxylic Acid Sodium Salt

15. Dsstox_cid_26637

16. Dsstox_rid_81783

17. Dsstox_gsid_46637

18. Pirfenoxone Sodium Salt

19. Schembl1650064

20. Chembl2359957

21. Dtxsid1046637

22. Schembl11579562

23. Pirenoxine Sodium [mart.]

24. Pirenoxine Sodium [who-dd]

25. Bcp12124

26. Pirenoxine Sodium Salt [mi]

27. Tox21_112456

28. Akos015951393

29. Cas-51410-30-1

30. D08388

31. W-105897

32. Q27271800

33. (5-methyl-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methanol

34. Sodium 1,5-dioxo-1,5-dihydro-4h-pyrido[3,2-a]phenoxazine-3-carboxylate

35. Sodium 1-hydroxy-5-oxo-5h-pyrido(3,2-a)(phenoxazine-3-carboxylate

36. 5h-pyrido(3,2-a)phenoxazine-3-carboxylic Acid, 1-hydroxy-5-oxo-, Sodium Salt (1:1)

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₇N₂NaO₅
Molecular Weight	330.23 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	330.02526561 g/mol
Monoisotopic Mass	330.02526561 g/mol
Topological Polar Surface Area	108 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	777
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	2