CAS 54127-63-8

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Also known as: 54127-63-8, 3-chloro-2-hydroxypyridine-5-carboxylic acid, 5-chloro-6-hydroxypyridine-3-carboxylic acid, 5-chloro-6-hydroxy-3-pyridinecarboxylic acid, 5-chloro-6-hydroxynicotinicacid, 5-chloro-6-oxo-1h-pyridine-3-carboxylic acid

Molecular Formula

C₆H₄ClNO₃

Molecular Weight

173.55 g/mol

InChI Key

OLTRUTPHSBQWAZ-UHFFFAOYSA-N

1 2D Structure

CAS 54127-63-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-6-oxo-1H-pyridine-3-carboxylic acid

2.1.2 InChI

InChI=1S/C6H4ClNO3/c7-4-1-3(6(10)11)2-8-5(4)9/h1-2H,(H,8,9)(H,10,11)

2.1.3 InChI Key

OLTRUTPHSBQWAZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C(=O)NC=C1C(=O)O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 54127-63-8

2. 3-chloro-2-hydroxypyridine-5-carboxylic Acid

3. 5-chloro-6-hydroxypyridine-3-carboxylic Acid

4. 5-chloro-6-hydroxy-3-pyridinecarboxylic Acid

5. 5-chloro-6-hydroxynicotinicacid

6. 5-chloro-6-oxo-1h-pyridine-3-carboxylic Acid

7. Mfcd00052950

8. 5-chloro-6-hydroxy Nicotinic Acid

9. 3-pyridinecarboxylic Acid, 5-chloro-1,6-dihydro-6-oxo-

10. 5-chloro-6-oxo-1,6-dihydropyridine-3-carboxylic Acid

11. Mixcom3_000058

12. Maybridge1_008981

13. Schembl199221

14. Dtxsid60344795

15. 5-chloro-6-hydroxynicotinoic Acid

16. Act02443

17. Amy23286

18. Str03877

19. Zinc8698117

20. Cl0217

21. 2-hydroxy-3-chloro-5-carboxypyridine

22. Akos005257331

23. Akos023203854

24. Ab02225

25. Ac-3578

26. Cs-w002256

27. Sy007567

28. Ts-02388

29. Db-003998

30. C1758

31. Ft-0640222

32. En300-50533

33. J-517374

34. 5-chloro-6-oxo-1,6-dihydro-3-pyridinecarboxylic Acid

35. F2191-0129

36. Z752370728

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₄ClNO₃
Molecular Weight	173.55 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	172.9879707 g/mol
Monoisotopic Mass	172.9879707 g/mol
Topological Polar Surface Area	66.4 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	280
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