CAS 3222-49-9

Chemistry, 2 End Use API, 2 Related Intermediates

Manufacturers/Suppliers

2 Suppliers

2 Suppliers

Also known as: 3222-49-9, 5-methylpyridine-3-carboxylic acid, 5-methyl-nicotinic acid, 5-methyl nicotinic acid, Mfcd00829036, 3-pyridinecarboxylic acid, 5-methyl-

Molecular Formula

C₇H₇NO₂

Molecular Weight

137.14 g/mol

InChI Key

DJDHHXDFKSLEQY-UHFFFAOYSA-N

1 2D Structure

CAS 3222-49-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-methylpyridine-3-carboxylic acid

2.1.2 InChI

InChI=1S/C7H7NO2/c1-5-2-6(7(9)10)4-8-3-5/h2-4H,1H3,(H,9,10)

2.1.3 InChI Key

DJDHHXDFKSLEQY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=CN=C1)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3222-49-9

2. 5-methylpyridine-3-carboxylic Acid

3. 5-methyl-nicotinic Acid

4. 5-methyl Nicotinic Acid

5. Mfcd00829036

6. 3-pyridinecarboxylic Acid, 5-methyl-

7. Chembl247132

8. 5-methyl-3-pyridinecarboxylic Acid

9. 5-methylnicotinicacid

10. 5-methyinicotinic Acid

11. 5-methyl Nicotinic Aicd

12. Ec 608-720-2

13. Nicotinic Acid, 5-methyl-

14. 5-methylnicotic Acid

15. Nciopen2_001043

16. Schembl185789

17. Gtpl1592

18. Dtxsid60292444

19. Zinc157726

20. 5-methypyridine-3-carboxylic Acid;

21. Act02404

22. Nsc82649

23. Ac-616

24. Bdbm50216534

25. Nsc 82649

26. Nsc-82649

27. Akos005256160

28. Cs-w002700

29. Pb12710

30. Ps-4181

31. Sy004561

32. 3-methyl-5-pyridinecarboxylic Acid

33. 5-methylpyridine-3-carboxylic Acid, 97%

34. Db-007085

35. Am20070133

36. Ft-0601124

37. En300-82869

38. A23288

39. 222m499

40. 5-bromospiro[cyclohexane-1,3-indol]-2(1h)-one

41. W-202324

42. Q27073992

43. Z825019000

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₇NO₂
Molecular Weight	137.14 g/mol
XLogP3	0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	50.2
Heavy Atom Count	10
Formal Charge	0
Complexity	136
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