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Also known as: 99-27-4, Dimethyl 5-aminobenzene-1,3-dicarboxylate, 3,5-dicarbomethoxyaniline, 5-aminoisophthalic acid dimethyl ester, 1,3-benzenedicarboxylic acid, 5-amino-, dimethyl ester, 1,3-dimethyl 5-aminobenzene-1,3-dicarboxylate
Molecular Formula
C10H11NO4
Molecular Weight
209.20  g/mol
InChI Key
DEKPYXUDJRABNK-UHFFFAOYSA-N
FDA UNII
BCC9926NAM

CAS 99-27-4
1 2D Structure

CAS 99-27-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
dimethyl 5-aminobenzene-1,3-dicarboxylate
2.1.2 InChI
InChI=1S/C10H11NO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,11H2,1-2H3
2.1.3 InChI Key
DEKPYXUDJRABNK-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=CC(=CC(=C1)N)C(=O)OC
2.2 Other Identifiers
2.2.1 UNII
BCC9926NAM
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 99-27-4

2. Dimethyl 5-aminobenzene-1,3-dicarboxylate

3. 3,5-dicarbomethoxyaniline

4. 5-aminoisophthalic Acid Dimethyl Ester

5. 1,3-benzenedicarboxylic Acid, 5-amino-, Dimethyl Ester

6. 1,3-dimethyl 5-aminobenzene-1,3-dicarboxylate

7. Isophthalic Acid, 5-amino-, Dimethyl Ester

8. Mfcd00008435

9. 5-aminoisophthalic Acid, Dimethyl Ester

10. Nsc-34721

11. 1,3-benzenedicarboxylic Acid, 5-amino-, 1,3-dimethyl Ester

12. Dimethyl5-aminoisophthalate

13. 5-amino-isophthalic Acid Dimethyl Ester

14. Methyl 5-amino-3-(methoxycarbonyl)benzoate

15. Einecs 202-743-8

16. Nsc 34721

17. Dimethyl-5-aminoisophthalate

18. Bcc9926nam

19. Schembl111187

20. 1, 5-amino-, Dimethyl Ester

21. Chembl4990241

22. Dtxsid2059190

23. 3,5-bis(methoxycarbonyl)aniline

24. Dekpyxudjrabnk-uhfffaoysa-

25. Hms1762g20

26. Dimethyl 5-aminoisophthalate, 98%

27. Nsc34721

28. Ac8041

29. Bbl011618

30. Stk397449

31. 5-amino Isophtalic Acid Dimethyl Ester

32. Akos000119549

33. Cs-w022631

34. Sb78643

35. Ncgc00329320-01

36. Ac-11059

37. As-10926

38. Sy005368

39. Dimethyl 5-amino-1,3-benzenedicarboxylate

40. Dimethyl-5-amino-benzene-1,3-dicarboxylate

41. 5-amino-1,3-isophthalic Acid Dimethyl Ester

42. Ns00022922

43. En300-33969

44. 5-amino-2,4-dimethyl-benzene-1,3-dicarboxylate

45. Ab01322768-02

46. A845987

47. Ae-641/00787014

48. Sr-01000039832

49. 5-amino-1,3-benzenedicarboxylic Acid Dimethyl Ester

50. Sr-01000039832-1

51. W-100045

52. Z56889115

53. F3034-0059

54. Inchi=1/c10h11no4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5h,11h2,1-2h3

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 209.20 g/mol
Molecular Formula C10H11NO4
XLogP30.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area78.6
Heavy Atom Count15
Formal Charge0
Complexity230
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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