{bis[1-(2-nitrophenyl)ethoxy]phosphanyl}bis(propan-2-yl)amine

• ChemBase ID: 162375
• Molecular Formular: C22H30N3O6P
• Molecular Mass: 463.463861
• Monoisotopic Mass: 463.18722233
• SMILES: c1cccc(c1[N+](=O)[O-])C(OP(OC(c1ccccc1[N+](=O)[O-])C)N(C(C)C)C(C)C)C
• Canonical SMILES: CC(N(P(OC(c1ccccc1[N+](=O)[O-])C)OC(c1ccccc1[N+](=O)[O-])C)C(C)C)C
• InChI: InChI=1S/C22H30N3O6P/c1-15(2)23(16(3)4)32(30-17(5)19-11-7-9-13-21(19)24(26)27)31-18(6)20-12-8-10-14-22(20)25(28)29/h7-18H,1-6H3
• InChIKey: NHOJISHKGBWJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {bis[1-(2-nitrophenyl)ethoxy]phosphanyl}bis(propan-2-yl)amine
• IUPAC Traditional name: {bis[1-(2-nitrophenyl)ethoxy]phosphanyl}diisopropylamine
• Synonyms: Bis(1-methylethyl)phosphoramidous Acid Bis[1-(2-nitrophenyl)ethyl] Ester; Bis[1-(2-nitrophenyl)ethyl] N,N-Diisopropylphosphoramidite

Database IDs

• CAS Number: 207516-14-1
• PubChem SID: 162256510
• PubChem CID: 10671779

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.573967
• LogD (pH = 7.4): 5.284799
• Log P: 6.3002
• Molar Refractivity: 125.8702 cm^3
• Polarizability: 47.717075 Å^3
• Polar Surface Area: 113.34 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Acetonitrile; Chloroform; DMF; DMSO; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 62-65°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

REFERENCES

• Qiao, L., et al.: Bioorg. Med. Chem. Lett., 8, 711 (1998)