018XNU6812

Synopsis, Chemistry

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Also known as: 51876-97-2, Alrestatin (sodium), Alrestatin sodium [usan], Ay-22284a, Ay-22,284a, 51876-97-2 (sodium)

Molecular Formula

C₁₄H₈NNaO₄

Molecular Weight

277.21 g/mol

InChI Key

FKZUETPACPDEAD-UHFFFAOYSA-M

FDA UNII

018XNU6812

1 2D Structure

018XNU6812

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

2.1.2 InChI

InChI=1S/C14H9NO4.Na/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19;/h1-6H,7H2,(H,16,17);/q;+1/p-1

2.1.3 InChI Key

FKZUETPACPDEAD-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CC(=O)[O-].[Na+]

2.2 Other Identifiers

2.2.1 UNII

018XNU6812

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 51876-97-2

2. Alrestatin (sodium)

3. Alrestatin Sodium [usan]

4. Ay-22284a

5. Ay-22,284a

6. 51876-97-2 (sodium)

7. 018xnu6812

8. Alrestatin Sodium (usan)

9. Ay 22284

10. Sodium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

11. Sodium 1,3-dioxo-1h-benz(de)isoquinoline-2(3h)-acetate

12. 1h-benz(de)isoquinoline-2(3h)acetic Acid, 1,3-dioxo-, Sodium Salt

13. Alrestatin Natrium

14. Unii-018xnu6812

15. Alrestatinsodium

16. Chembl2106598

17. Hy-b1202a

18. Dtxsid10199838

19. Alrestatin Sodium [mart.]

20. Alrestatin Sodium [who-dd]

21. 1,3-dioxo-1h-benz(de)isoquinoline-2(3h)-acetic Acid Sodium Salt

22. Cs-4831

23. D02835

24. A912925

25. Q23766531

26. Sodium;2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

27. Sodium (1,3-dioxo-1h-benzo[de]isoquinolin-2(3h)-yl)acetate

28. 1h-benz(de)isoquinoline-2(3h)-acetic Acid, 1,3-dioxo-, Sodium Salt

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₈NNaO₄
Molecular Weight	277.21 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	277.03510202 g/mol
Monoisotopic Mass	277.03510202 g/mol
Topological Polar Surface Area	77.5 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	409
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