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Also known as: 535-87-5, Benzoic acid, 3,5-diamino-, 3,5-diaminobenzoic acid (daba), 3,5-diamino benzoic acid, 3,5-diamino-benzoic acid, Benzoic acid, 3,5-diamino-, homopolymer
Molecular Formula
C7H8N2O2
Molecular Weight
152.15  g/mol
InChI Key
UENRXLSRMCSUSN-UHFFFAOYSA-N
FDA UNII
1609U1093N

CAS 535-87-5
1 2D Structure

CAS 535-87-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3,5-diaminobenzoic acid
2.1.2 InChI
InChI=1S/C7H8N2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,8-9H2,(H,10,11)
2.1.3 InChI Key
UENRXLSRMCSUSN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(C=C(C=C1N)N)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
1609U1093N
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 3,5-diaminobenzoic Acid, Dihydrochloride

2. 3,5-diaminobenzoic Acid, Monosodium Salt

2.3.2 Depositor-Supplied Synonyms

1. 535-87-5

2. Benzoic Acid, 3,5-diamino-

3. 3,5-diaminobenzoic Acid (daba)

4. 3,5-diamino Benzoic Acid

5. 3,5-diamino-benzoic Acid

6. Benzoic Acid, 3,5-diamino-, Homopolymer

7. 1609u1093n

8. 33340-98-6

9. Ccris 2885

10. Einecs 208-621-0

11. Brn 2086484

12. Ai3-52307

13. Dabz

14. Unii-1609u1093n

15. Mfcd00007807

16. Dsstox_cid_24437

17. Dsstox_rid_80227

18. Dsstox_gsid_44437

19. Oprea1_662444

20. 4-14-00-01304 (beilstein Handbook Reference)

21. Schembl109155

22. Chembl337700

23. Dtxsid1044437

24. 3,5-diaminobenzoic Acid, 98%

25. Zinc388096

26. Albb-020012

27. Amy21857

28. Diaminobenzoic Acid, 1,5-

29. Str01691

30. Tox21_302048

31. Stl199146

32. Akos000119351

33. 3,5-diaminobenzoic Acid [mi]

34. Ab00898

35. Cs-w010955

36. Ps-3524

37. Ncgc00255768-01

38. Ac-10838

39. Cas-535-87-5

40. Db-028274

41. D0294

42. Ft-0614490

43. D85890

44. Benzoic Acid,3,5-diamino Mfc7 H8 N2 O2

45. W-105722

46. Q27251756

47. 3,5-diaminobenzoic Acid, Vetec(tm) Reagent Grade, 98%

48. F1995-0276

49. Z256709092

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 152.15 g/mol
Molecular Formula C7H8N2O2
XLogP30.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass152.058577502 g/mol
Monoisotopic Mass152.058577502 g/mol
Topological Polar Surface Area89.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity151
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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