1,3-bis[(E)-{[4-chloro(2H4)phenyl]methylidene}amino]guanidine

• ChemBase ID: 177586
• Molecular Formular: C15H13Cl2N5
• Molecular Mass: 334.20322
• Monoisotopic Mass: 333.0548008
• SMILES: c1cc(ccc1/C=N/NC(=N)N/N=C/c1ccc(cc1)Cl)Cl
• Canonical SMILES: N=C(N/N=C/c1ccc(cc1)Cl)N/N=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+
• InChIKey: MOOFYEJFXBSZGE-LQGKIZFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(E)-{[4-chloro(^2H₄)phenyl]methylidene}amino]guanidine
• IUPAC Traditional name: 1,3-bis[(E)-{[4-chloro(^2H₄)phenyl]methylidene}amino]guanidine
• Synonyms: 2,2'-Bis[(4-chlorophenyl)methylene]carbonimidic Dihydrazide-d8; Bis[(4-chlorophenyl)methylene]carbonimidic Dihydrazide-d8; 1,3-Bis[(p-chlorobenzylidene)amino]guanidine-d8; 1,3-Bis(4-chlorobenzylideneamino)guanidine-d8; 1,3-Bis(p-chlorobenzylideneamino)guanidine-d8; Chimcoccid-d8; Khimcoccid-d8; Robenidine-d8

Database IDs

• PubChem SID: 164233496
• PubChem CID: 46782893

CALCULATED PROPERTIES

• Acid pKa: 19.391619
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.264113
• LogD (pH = 7.4): 4.3777533
• Log P: 4.379414
• Molar Refractivity: 122.6522 cm^3
• Polarizability: 33.643322 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - R639002

Labelled Robenidine (R639000). Robenidine is used as a coccidiostat.

REFERENCES

• Kantor, et al.: Science, 373, 168 (1970)
• Wong, et al.: Biochem. Biophys. Res. Commun., 46, 621 (1972)