CAS-102268-15-5

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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

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 Formula	C₉H₉NO₄
Molecular Weight	195.17 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	195.05315777 g/mol
Monoisotopic Mass	195.05315777 g/mol
Topological Polar Surface Area	87.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	241
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