CAS 2458-12-0

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Also known as: 2458-12-0, 3-amino-p-toluic acid, Benzoic acid, 3-amino-4-methyl-, 3-amino-4-methylbenzoicacid, Mfcd00007742, 3-amino-4-methyl-benzoic acid

Molecular Formula

C₈H₉NO₂

Molecular Weight

151.16 g/mol

InChI Key

XKFIFYROMAAUDL-UHFFFAOYSA-N

FDA UNII

BU165505VM

1 2D Structure

CAS 2458-12-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-amino-4-methylbenzoic acid

2.1.2 InChI

InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)

2.1.3 InChI Key

XKFIFYROMAAUDL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

BU165505VM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2458-12-0

2. 3-amino-p-toluic Acid

3. Benzoic Acid, 3-amino-4-methyl-

4. 3-amino-4-methylbenzoicacid

5. Mfcd00007742

6. 3-amino-4-methyl-benzoic Acid

7. Nsc-597

8. Bu165505vm

9. Nsc-127033

10. Nsc597

11. Einecs 219-543-1

12. Nilotinib Impurity C

13. Schembl377075

14. Unii-bu165505vm

15. 3-amino 4-methyl Benzoic Acid

16. 3-amino-4-methyl Benzoic Acid

17. Dtxsid30179319

18. Nsc 597

19. Zinc164385

20. Bcp24514

21. Bbl009326

22. Stk498489

23. 3-amino-4-methylbenzoic Acid, 99%

24. 2-toluidine-4-carboxylic Acid

25. Akos000120237

26. Ac-5774

27. Cs-w010963

28. Sb75724

29. As-12553

30. Sy001489

31. A0920

32. A5048

33. Am20060571

34. Ft-0614989

35. Nilotinib Related Compound C [usp-rs]

36. Q-200358

37. Z57127001

38. F2191-0175

39. Nilotinib Hydrochloride Monohydrate Impurity C [ep Impurity]

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₉NO₂
Molecular Weight	151.16 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	151.063328530 g/mol
Monoisotopic Mass	151.063328530 g/mol
Topological Polar Surface Area	63.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	158
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

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