N-(diaminophosphoryl)cyclohexanamine

• ChemBase ID: 165216
• Molecular Formular: C6H16N3OP
• Molecular Mass: 177.184501
• Monoisotopic Mass: 177.10309878
• SMILES: C1CCCC(C1)NP(=O)(N)N
• Canonical SMILES: NP(=O)(NC1CCCCC1)N
• InChI: InChI=1S/C6H16N3OP/c7-11(8,10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H5,7,8,9,10)
• InChIKey: KMZNLGQARIPHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diaminophosphoryl)cyclohexanamine
• IUPAC Traditional name: N-(diaminophosphoryl)cyclohexanamine
• Synonyms: N-Cyclohexyl-phosphoric Triamide; N-Cyclohexylphosphoric Triamide

Database IDs

• CAS Number: 25316-51-2
• PubChem SID: 162259349
• PubChem CID: 179450

CALCULATED PROPERTIES

• Acid pKa: 15.853253
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.72178864
• LogD (pH = 7.4): -0.7217851
• Log P: -0.72178507
• Molar Refractivity: 45.169 cm^3
• Polarizability: 18.91973 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 113-116°C

DETAILS

Toronto Research Chemicals - C988090

A novel phosphoric triamide urease inhibitor.

REFERENCES

• Cates, L.A., et al.: J. Med. Chem., 13,301 (1970)