N-cyclohexylcyclohexanamine; [dibromo(phosphono)methyl]phosphonic acid

• ChemBase ID: 166975
• Molecular Formular: C13H27Br2NO6P2
• Molecular Mass: 515.112102
• Monoisotopic Mass: 512.96803485
• SMILES: P(=O)(C(P(=O)(O)O)(Br)Br)(O)O.C1CCCC(C1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.BrC(P(=O)(O)O)(P(=O)(O)O)Br
• InChI: InChI=1S/C12H23N.CH4Br2O6P2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2-1(3,10(4,5)6)11(7,8)9/h11-13H,1-10H2;(H2,4,5,6)(H2,7,8,9)
• InChIKey: RZOJQJVXMLHGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexylcyclohexanamine; [dibromo(phosphono)methyl]phosphonic acid
• IUPAC Traditional name: dibromo(phosphono)methylphosphonic acid; dicha
• Synonyms: (Dibromomethylene)bisphosphonic Acid N-Cyclohexylcyclohexanamine; Dibromomethylene Bisphosphonic Acid Tri(dicyclohexylammonium Salt)

Database IDs

• CAS Number: 121151-61-9
• PubChem SID: 162261108
• PubChem CID: 53447323

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16547571
• LogD (pH = 7.4): 0.28951243
• Log P: 3.4056625
• Molar Refractivity: 56.7218 cm^3
• Polarizability: 22.937813 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D425460

A substituted methylene diphosphonate as effective inhibitor of the RNA polymerase of influenza A virus.

REFERENCES

• Wang, L., et al.: Cancer Res., 52, 4824 (1992)
• Sawaya, M., et al.: Biochemistry, 36, 11205 (1992)
• Aqvist, J., et al.: Chem. Biol., 6, R71 (1992)
• Fleisch, H., et al.: Breast Cancer Res., 4, 30 (1992)
• Coxon, F., et al.: Curr. Opin Pharmacol., 6, 307 (20