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Also known as: 42823-46-1, N-(4-carboxyphenyl)guanidine hydrochloride, 4-guanidinobenzoic acid hcl, 4-guanidinobenzoic acid hydrochloride salt, 4-guanidinobenzoic acid, hcl, 4-(diaminomethylideneamino)benzoic acid;hydrochloride
Molecular Formula
C8H10ClN3O2
Molecular Weight
215.64  g/mol
InChI Key
YETFLAUJROGBMC-UHFFFAOYSA-N

CAS 42823-46-1
1 2D Structure

CAS 42823-46-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-(diaminomethylideneamino)benzoic acid;hydrochloride
2.1.2 InChI
InChI=1S/C8H9N3O2.ClH/c9-8(10)11-6-3-1-5(2-4-6)7(12)13;/h1-4H,(H,12,13)(H4,9,10,11);1H
2.1.3 InChI Key
YETFLAUJROGBMC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1C(=O)O)N=C(N)N.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 42823-46-1

2. N-(4-carboxyphenyl)guanidine Hydrochloride

3. 4-guanidinobenzoic Acid Hcl

4. 4-guanidinobenzoic Acid Hydrochloride Salt

5. 4-guanidinobenzoic Acid, Hcl

6. 4-(diaminomethylideneamino)benzoic Acid;hydrochloride

7. Mfcd00040587

8. 4-carbamimidamidobenzoic Acid Hydrochloride

9. Einecs 255-956-3

10. 4-guanidino Benzoic Acid Hydrochloride

11. Schembl273175

12. Dtxsid40195500

13. 4-guanidino-benzoic Acid-hcl Salt

14. Act01150

15. Cs-d1435

16. Nsc163526

17. Akos015847066

18. Akos032949748

19. Ac-1838

20. Nsc 163526

21. Nsc-163526

22. 4-guanidinobenzoic Acid Monohydrochloride

23. N-(4-carboxyphenyl)guanidine Hcl

24. As-12610

25. Bp-21359

26. Sy005675

27. 4-guanidinobenzoic Acid Hydrochloride, 99%

28. Am20060627

29. Ft-0618572

30. G0238

31. 4-carbamimidamidobenzoic Acid Hydrochloride (1:1)

32. J-515439

33. 4-{[amino(imino)methyl]amino}benzoic Acid Hydrochloride

2.3 Create Date
2005-08-09
3 Chemical and Physical Properties
Molecular Weight 215.64 g/mol
Molecular Formula C8H10ClN3O2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass215.0461543 g/mol
Monoisotopic Mass215.0461543 g/mol
Topological Polar Surface Area102 Ų
Heavy Atom Count14
Formal Charge0
Complexity215
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2

BUILDING BLOCK

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