2-N-phenyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 60868
• Molecular Formular: C9H9N5
• Molecular Mass: 187.20126
• Monoisotopic Mass: 187.08579531
• SMILES: n1c(ncnc1N)Nc1ccccc1
• Canonical SMILES: Nc1ncnc(n1)Nc1ccccc1
• InChI: InChI=1S/C9H9N5/c10-8-11-6-12-9(14-8)13-7-4-2-1-3-5-7/h1-6H,(H3,10,11,12,13,14)
• InChIKey: YMFGJWGABDOFID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-phenyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2-amino-4-anilino-S-triazine; 2-N-phenyl-1,3,5-triazine-2,4-diamine
• Synonyms: N-Phenyl-1,3,5-triazine-2,4-diamine; Amenozine; Urofort; Diurca; Opturon; Renolin; Amanozine

Database IDs

• CAS Number: 537-17-7; 6011-10-5
• MDL Number: MFCD00151366
• PubChem SID: 162026609
• PubChem CID: 10832

CALCULATED PROPERTIES

• Acid pKa: 12.837853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7800658
• LogD (pH = 7.4): 1.8237158
• Log P: 1.8243039
• Molar Refractivity: 55.6002 cm^3
• Polarizability: 19.522663 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Application(s): Diuretic

REFERENCES

• Lipschitz, W.L. et al., J. Pharmacol. Exp. Ther., 1948, 92, 131, (pharmacol)
• Smolin, E.M. et al., Chem. Heterocycl. Compd., 1959, 13, 222, (bibl, derivs)
• Bredereck, H. et al., Angew. Chem., 1963, 75, 825, (synth)
• Piskala, A. et al., Coll. Czech. Chem. Comm., 1963, 28, 1681, (synth)
• Huffmann, K.R. et al., J.O.C., 1963, 28, 1816, (synth)
• Moschel, R.C. et al., J.O.C., 1974, 39, 1983, (synth)
• Wendelin, W. et al., Monatsh. Chem., 1981, 112, 853, (synth)