4-amino(2H4)benzene-1-carboximidamide

• ChemBase ID: 159804
• Molecular Formular: C7H9N3
• Molecular Mass: 135.16646
• Monoisotopic Mass: 135.0796473
• SMILES: c1c(ccc(c1)C(=N)N)N
• Canonical SMILES: Nc1ccc(cc1)C(=N)N
• InChI: InChI=1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)
• InChIKey: WPANETAWYGDRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino(^2H₄)benzene-1-carboximidamide
• IUPAC Traditional name: 4-amino(^2H₄)benzenecarboximidamide
• Synonyms: 4-Aminobenzenecarboximidamide Dihydrochloride; 4-Amidinoaniline Dihydrochloride; 4-Aminobenzamidine Dihydrochloride; SC 67235; p-Aminobenzamidine Dihydrochloride; 4-Aminobenzamidine-d4 Dihydrochloride

Database IDs

• PubChem SID: 162253939
• PubChem CID: 71313142

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3512337
• LogD (pH = 7.4): -2.349922
• Log P: 0.064788334
• Molar Refractivity: 52.4309 cm^3
• Polarizability: 15.178563 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A587202

A labelled synthetic diamidine derivative that acts as a urokinase inhibitor as well as trypsin inhibitor.

REFERENCES

• Yamamoto, H. et al.: Aichi Ika Gaig. Igak. Zas., 9, 14 (1981)
• Geratz, J.D. et al.: Experientia, 25, 1254 (1981)
• Talhout, R. et al.: Eur. J. Biochem., 268, 1554 (1981)