CAS 42823-46-1

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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

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 Formula	C₈H₁₀ClN₃O₂
Molecular Weight	215.64 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	215.0461543 g/mol
Monoisotopic Mass	215.0461543 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	215
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	2