O,O'-Bis(trimethylsilyl)-5-fluorouracil

C₁₀H₁₉FN₂O₂Si₂CAS 17242-85-2274.44 g/mol

Open in Covalent MOL file

Aryl halide Silyl ether

Properties

Molecular formula: C₁₀H₁₉FN₂O₂Si₂
Molar mass: 274.44 g/mol
Exact mass: 274.0969 Da
logP: 3.04Crippen estimate
Polar surface area: 44.2 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H331 Toxic if inhaled100% of notifiers
H341 Suspected of causing genetic defects100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P316, P317, P318, P321, P330, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

17242-85-2

SMILES

C[Si](C)(C)OC1=NC(=NC=C1F)O[Si](C)(C)C

InChIKey

MPVQFVDWJDULDL-UHFFFAOYSA-N

InChI

InChI=1S/C10H19FN2O2Si2/c1-16(2,3)14-9-8(11)7-12-10(13-9)15-17(4,5)6/h7H,1-6H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.34 (d, J(H,F) = 8.8 Hz, 1H), 0.00 (s, 9H), 0.00 (s, 9H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 186.3 (d, J(C,F) = 3.2 Hz), 175.0 (d, J(C,F) = 21.0 Hz), 144.6 (d, J(C,F) = 21.0 Hz), 134.9 (d, J(C,F) = 245.0 Hz), 0.0, 0.0.

[M + H]+

[M + H]+ Calcd for C10H20FN2O2Si2 275.1042

[M + Na]+

[M + Na]+ Calcd for C10H19FN2NaO2Si2 297.0861

[M − H]−

[M − H]− Calcd for C10H18FN2O2Si2 273.0896

Elemental analysis

Anal. Calcd for C10H19FN2O2Si2: C, 43.77; H, 6.98; N, 10.21.