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Also known as: 102268-15-5, 5-ethylquinolinic acid, 2,3-pyridinedicarboxylic acid, 5-ethyl-, 5-ethyl-2,3-pyridinedicarboxylic acid, Uc57wu0x05, Cl 271,191
Molecular Formula
C9H9NO4
Molecular Weight
195.17  g/mol
InChI Key
MTAVBTGOXNGCJR-UHFFFAOYSA-N
FDA UNII
UC57WU0X05

CAS 102268-15-5
1 2D Structure

CAS 102268-15-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-ethylpyridine-2,3-dicarboxylic acid
2.1.2 InChI
InChI=1S/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)
2.1.3 InChI Key
MTAVBTGOXNGCJR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCC1=CC(=C(N=C1)C(=O)O)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
UC57WU0X05
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 102268-15-5

2. 5-ethylquinolinic Acid

3. 2,3-pyridinedicarboxylic Acid, 5-ethyl-

4. 5-ethyl-2,3-pyridinedicarboxylic Acid

5. Uc57wu0x05

6. Cl 271,191

7. C-80185

8. Imazethapyr Impurity 9

9. Dsstox_cid_9072

10. Dsstox_rid_78667

11. Unii-uc57wu0x05

12. Dsstox_gsid_29072

13. Schembl351540

14. Chembl3185109

15. Dtxsid8029072

16. Act05499

17. Bcp12471

18. Zinc2545270

19. Tox21_300682

20. Mfcd00071733

21. Akos006230429

22. Ac-7655

23. Am81292

24. Sb52284

25. Ncgc00248138-01

26. Ncgc00254590-01

27. As-14918

28. Db-016093

29. A1801

30. Cas-102268-15-5

31. Cs-0127995

32. E0887

33. Ft-0620382

34. Ethylpyridine-2,3-dicarboxylic Acid, 5-

35. 5-ethyl-2,3-pyridinedicarboxylic Acid, Aldrichcpr

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 195.17 g/mol
Molecular Formula C9H9NO4
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass195.05315777 g/mol
Monoisotopic Mass195.05315777 g/mol
Topological Polar Surface Area87.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity241
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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