CAS 99-27-4

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4 Related Intermediates

Chemistry

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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

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 Formula	C₁₀H₁₁NO₄
Molecular Weight	209.20 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	78.6
Heavy Atom Count	15
Formal Charge	0
Complexity	230
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