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CAS 18595-12-5
PharmaCompass
  • Chemistry
CAS 18595-12-5
Also known as: 18595-12-5, 5-amino-2-methyl-benzoic acid methyl ester, 5-amino-2-methylbenzoic acid methyl ester, 5-amino-2-methyl benzoic acid methyl ester, Benzoic acid,5-amino-2-methyl-, methyl ester, Benzoic acid, 5-amino-2-methyl-, methyl ester
Molecular Formula
C9H11NO2
Molecular Weight
165.192  g/mol
InChI Key
JNPZKGOLYSCSEL-UHFFFAOYSA-N

1 2D Structure

CAS 18595-12-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 5-amino-2-methylbenzoate
2.1.2 InChI
InChI=1S/C9H11NO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,10H2,1-2H3
2.1.3 InChI Key
JNPZKGOLYSCSEL-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=C(C=C1)N)C(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 18595-12-5

2. 5-amino-2-methyl-benzoic Acid Methyl Ester

3. 5-amino-2-methylbenzoic Acid Methyl Ester

4. 5-amino-2-methyl Benzoic Acid Methyl Ester

5. Benzoic Acid,5-amino-2-methyl-, Methyl Ester

6. Benzoic Acid, 5-amino-2-methyl-, Methyl Ester

7. 2-methyl-5-aminobenzoicacidmethylester

8. Methyl 5-amino-o-toluate

9. Schembl1321845

10. Methyl 2-methyl-5-aminobenzoate

11. Methyl 3-amino-6-methylbenzoate

12. Ctk4d9114

13. Dtxsid30567555

14. Jnpzkgolyscsel-uhfffaoysa-n

15. Methyl 5-amino-2-methyl-benzoate

16. Molport-002-461-893

17. 3-amino-6-methyl Benzoate

18. 5-amino-o-toluic Acid Methyl Ester

19. Anw-50373

20. Cm-638

21. Mfcd08752568

22. Sbb064771

23. Zinc21299179

24. Akos005259440

25. Ac-5047

26. Cs-w003565

27. Mcule-1735484350

28. Tra0058328

29. Aj-78245

30. Ak-25532

31. An-11404

32. As-12564

33. Bc202432

34. Br-25532

35. Cj-16857

36. Kb-41556

37. Sc-47291

38. Sy021381

39. 2-methyl-5-aminobenzoic Acid Methyl Ester

40. Ab0012139

41. Ab1007790

42. Kb-297859

43. St2413432

44. Tr-008580

45. 4ch-006373

46. Bg01501809

47. Ft-0647669

48. M2540

49. M-2930

50. I01-5779

51. I01-6629

52. I01-7450

53. W-201669

54. Z1318516265

55. 3-amino-6-methyl Benzoate; 2-methyl-5-aminobenzoic Acid Methyl Ester

2.3 Create Date
2007-02-09
3 Chemical and Physical Properties
Molecular Weight 165.192 g/mol
Molecular Formula C9H11NO2
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass165.079 g/mol
Monoisotopic Mass165.079 g/mol
Topological Polar Surface Area52.3 A^2
Heavy Atom Count12
Formal Charge0
Complexity170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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