2-tert-butylpyrimidin-5-yl ethyl [(2H7)propan-2-yloxy](sulfanylidene)phosphonite

• ChemBase ID: 178110
• Molecular Formular: C13H23N2O3PS
• Molecular Mass: 318.372081
• Monoisotopic Mass: 318.11670024
• SMILES: n1c(ncc(c1)OP(=S)(OC(C)C)OCC)C(C)(C)C
• Canonical SMILES: CCOP(=S)(Oc1cnc(nc1)C(C)(C)C)OC(C)C
• InChI: InChI=1S/C13H23N2O3PS/c1-7-16-19(20,17-10(2)3)18-11-8-14-12(15-9-11)13(4,5)6/h8-10H,7H2,1-6H3
• InChIKey: AWYOMXWDGWUJHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpyrimidin-5-yl ethyl [(^2H₇)propan-2-yloxy](sulfanylidene)phosphonite
• IUPAC Traditional name: 2-tert-butylpyrimidin-5-yl ethyl (^2H₇)propan-2-yloxy(sulfanylidene)phosphonite
• Synonyms: Phosphorothioic Acid O-[2-(1,1-Dimethylethyl)-5-pyrimidinyl] O-Ethyl O-(1-Methylethyl-d7) Ester; BAY-MAT 7484-d7; MAT 7484-d7; Phostebupirim-d7; Tebupirimphos-d7; Tebupirimfos-d7

Database IDs

• PubChem SID: 164234020
• PubChem CID: 71752340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.365362
• LogD (pH = 7.4): 4.365367
• Log P: 4.365367
• Molar Refractivity: 84.7744 cm^3
• Polarizability: 33.790848 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T013602

Labelled Tebupirimfos, an organophosphorous insecticide developped for soil application.

REFERENCES

• Hartwig, J.M.F. et al.: Bright. Crop. Prot. Conf. Pest Dis., 1, 35 (1992)
• Kuhar, T. et al.: Pest. Outlook, 14, 265 (1992)