3-(4-chlorophenyl)-1-cyanoguanidine

• ChemBase ID: 164502
• Molecular Formular: C8H7ClN4
• Molecular Mass: 194.62098
• Monoisotopic Mass: 194.03592392
• SMILES: c1c(ccc(c1)NC(=N)NC#N)Cl
• Canonical SMILES: N#CNC(=N)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C8H7ClN4/c9-6-1-3-7(4-2-6)13-8(11)12-5-10/h1-4H,(H3,11,12,13)
• InChIKey: JMEJOUCPQDFPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-cyanoguanidine
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-cyanoguanidine
• Synonyms: 1-(p-Chlorophenyl)-3-cyanoguanidine; 1-Cyano-3-(4-chlorophenyl)guanidine; N-(4-Chlorophenyl)-N'-cyanoguanidine; N-(p-Chlorophenyl)dicyandiamide; N1-(4-Chlorophenyl)-N3-cyanoguanidine; NSC 74463; p-Chlorophenyldicyandiamide; p-Chlorophenylcyanoguanidine

Database IDs

• CAS Number: 1482-62-8
• PubChem SID: 162258637
• PubChem CID: 15140

CALCULATED PROPERTIES

• Acid pKa: 19.765478
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.34719262
• LogD (pH = 7.4): 1.6650281
• Log P: 1.8094094
• Molar Refractivity: 62.7301 cm^3
• Polarizability: 18.747421 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C377735

Halo-aryl substituted guanidine derivative used in the preparation of antimalarial agents.

REFERENCES

• Warner, V. et al.: J. Pharmac. Sci., 66, 418 (1977)
• Das, A. et al.: Ind. Drugs, 20, 19 (1977)