CAS 535-87-5

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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

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 Formula	C₇H₈N₂O₂
Molecular Weight	152.15 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	152.058577502 g/mol
Monoisotopic Mass	152.058577502 g/mol
Topological Polar Surface Area	89.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	151
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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