(2-bromoethoxy)({[6-(tert-butoxy)-6-oxohexyl]oxy})phosphinic acid

• ChemBase ID: 163230
• Molecular Formular: C12H24BrO6P
• Molecular Mass: 375.193121
• Monoisotopic Mass: 374.04938712
• SMILES: C(COP(=O)(OCCCCCC(=O)OC(C)(C)C)O)Br
• Canonical SMILES: BrCCOP(=O)(OCCCCCC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C12H24BrO6P/c1-12(2,3)19-11(14)7-5-4-6-9-17-20(15,16)18-10-8-13/h4-10H2,1-3H3,(H,15,16)
• InChIKey: GHEJQXFKWXUVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromoethoxy)({[6-(tert-butoxy)-6-oxohexyl]oxy})phosphinic acid
• IUPAC Traditional name: 2-bromoethoxy[6-(tert-butoxy)-6-oxohexyl]oxyphosphinic acid
• Synonyms: 6-[[(2-Bromoethoxy)hydroxyphosphinyl]oxy]hexanoic Acid 1,1-Dimethylethyl Ester; tert-Butyl 6-[O-(2-Bromoethyl)phosphoryl)hydroxyhexanoate

Database IDs

• CAS Number: 73839-25-5
• PubChem SID: 162257365
• PubChem CID: 29975233

CALCULATED PROPERTIES

• Acid pKa: 1.9332427
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32908508
• LogD (pH = 7.4): 0.3024033
• Log P: 2.678451
• Molar Refractivity: 79.259 cm^3
• Polarizability: 31.729769 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colourless Oil

REFERENCES

• Isakson, P.C., et al.: J. Immunol. Methods, 25, 89 (1979)