CAS 99-31-0

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Also known as: 99-31-0, 5-aminobenzene-1,3-dicarboxylic acid, 1,3-benzenedicarboxylic acid, 5-amino-, Isophthalic acid, 5-amino-, Mfcd00002522, 5-amino-1,3-benzenedicarboxylic acid

Molecular Formula

C₈H₇NO₄

Molecular Weight

181.15 g/mol

InChI Key

KBZFDRWPMZESDI-UHFFFAOYSA-N

FDA UNII

5R25Y7Y34D

1 2D Structure

CAS 99-31-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-aminobenzene-1,3-dicarboxylic acid

2.1.2 InChI

InChI=1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)

2.1.3 InChI Key

KBZFDRWPMZESDI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1C(=O)O)N)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

5R25Y7Y34D

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 99-31-0

2. 5-aminobenzene-1,3-dicarboxylic Acid

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

4. Isophthalic Acid, 5-amino-

5. Mfcd00002522

6. 5-amino-1,3-benzenedicarboxylic Acid

7. 5r25y7y34d

8. Nsc-60141

9. 5-aminobenzene-1,3-dicarboxylate

10. 5-amino-1,3-isophthalic Acid

11. 5-aminoisophthalicacid

12. Nsc60141

13. Einecs 202-748-5

14. Nsc 60141

15. 5-aminoisophtalic Acid

16. 3,5-dicarboxy-aniline

17. 5 -aminoisophthalic Acid

18. 5-amino-isophthalic Acid

19. Oprea1_005424

20. Schembl223304

21. Unii-5r25y7y34d

22. 5-aminoisophthalic Acid, 94%

23. Dtxsid7059193

24. Hms1775f17

25. Amy21963

26. Str06298

27. Zinc2504354

28. Bbl013234

29. Stk429341

30. Akos000119465

31. Ac-8408

32. Cs-w017170

33. Ac-12230

34. Bp-13444

35. Sy005360

36. A1290

37. Ft-0620018

38. D70676

39. W-100042

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇NO₄
Molecular Weight	181.15 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	181.03750770 g/mol
Monoisotopic Mass	181.03750770 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	206
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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