N-(diaminophosphoryl)-2-nitroaniline

• ChemBase ID: 175369
• Molecular Formular: C6H9N4O3P
• Molecular Mass: 216.134421
• Monoisotopic Mass: 216.0412268
• SMILES: c1ccc(c(c1)NP(=O)(N)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1NP(=O)(N)N
• InChI: InChI=1S/C6H9N4O3P/c7-14(8,13)9-5-3-1-2-4-6(5)10(11)12/h1-4H,(H5,7,8,9,13)
• InChIKey: GDPVISFVPDYFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(diaminophosphoryl)-2-nitroaniline
• IUPAC Traditional name: N-(diaminophosphoryl)-2-nitroaniline
• Synonyms: N-(2-Nitrophenyl)phosphoric Triamide; (2-Nitrophenyl)phosphoric Triamide

Database IDs

• CAS Number: 874819-71-3
• PubChem SID: 164231279
• PubChem CID: 11672960

CALCULATED PROPERTIES

• Acid pKa: 6.0104985
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0249208
• LogD (pH = 7.4): -1.7506346
• Log P: -0.923113
• Molar Refractivity: 51.2571 cm^3
• Polarizability: 19.778494 Å^3
• Polar Surface Area: 126.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N504475

(2-Nitrophenyl)phosphoric triamide is used in the preparation of N-phenylphosphoric acid triamides derivatives as agents for regulating or inhibiting enzymatic urea hydrolysis.

REFERENCES

• Benini, S., et al.: Eur. J. Biochem., 239, 61 (1996)
• Witte, C., et al.: Plant Physiol., 128, 1129 (1996)
• Krajewska, B., rt al.: Bioorg. Chem. 35, 355 (1996)