Propanoic acid, 2,2-dimethyl-, 1,1′,1′,1”’-[methylenebis[phosphinylidynebis(oxymethylene)]] ester CAS#: 134606-34-1; 凯望编码 (ChemWhat Code): 1417192

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Propanoic acid, 2,2-dimethyl-, 1,1′,1′,1”’-[methylenebis[phosphinylidynebis(oxymethylene)]] ester
IUPAC Name[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
分子结构Structure of Propanoic acid, 2,2-dimethyl-, 1,1',1',1'''-[methylenebis[phosphinylidynebis(oxymethylene)]] ester CAS 134606-34-1
CAS编号 134606-34-1
别名134606-34-1
Tetrakis[(pivaloyloxy)methyl] methylenediphosphonate
SCHEMBL2458617
UNXRGZHZKHCCJB-UHFFFAOYSA-N
E87254
methylenebisphosphonic acid tetra(pivaloyloxymethyl) ester
(METHYLENEBIS(PHOSPHORYL)TETRAKIS(OXY))TETRAKIS(METHYLENE) TETRAKIS(2,2-DIMETHYLPROPANOATE)
[bis(2,2-dimethylpropanoyloxymethoxy)phosphorylmethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
分子式C25H46O14P2 
分子量632.6
InChIInChI=1S/C25H46O14P2/c1-22(2,3)18(26)32-13-36-40(30,37-14-33-19(27)23(4,5)6)17-41(31,38-15-34-20(28)24(7,8)9)39-16-35-21(29)25(10,11)12/h13-17H2,1-12H3 
InChI KeyUNXRGZHZKHCCJB-UHFFFAOYSA-N
Isomeric SMILESCC(C)(C)C(=O)OCOP(=O)(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C

Physical Data

AppearanceWhite powder

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1Hchloroform-d1
Chemical shifts1Hchloroform-d1400
Chemical shifts1Hchloroform-d1500
Chemical shifts31Pchloroform-d1500

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Propanoic acid, 2,2-dimethyl-, 1,1',1',1'''-[methylenebis[phosphinylidynebis(oxymethylene)]] ester CAS 134606-34-1
Route of Synthesis (ROS) of Propanoic acid, 2,2-dimethyl-, 1,1′,1′,1”’-[methylenebis[phosphinylidynebis(oxymethylene)]] ester CAS 134606-34-1
ConditionsYield
With potassium hydroxide In toluene at 40℃; for 8h;

Experimental Procedure
a.35 Preparation of compound 46-5:
To a solution of 46-4 (3.3 g, 12.6 mmol) in toluene (30 mL) was added POM ester (7.9 g, 12.6 mmol) and KOH (1.3 g, 22.6 mmol) at room temperature. The reaction mixture was stirred at 40°C for 8 hours. LCMS showed 46-4 was consumed. The mixture was diluted with water and EA was added. The product was extracted with EA. The organic layer was washed with brine and dried over Na2SO4and concentrated to give the crude. The crude was purified by Flash-Prep-HPLC with the following conditions (IntelFlash-1): Column, C18 silica gel; mobile phase, CH3CN/H2O (0.5% NH4HCO3) = 1/1 increasing to CH3CN/H2O (0.5% NH4HCO3) = 1/0 within 20 min, the eluted product was collected at CH3CN/H2O (0.5% NH4HCO3) = 91/9 Detector, UV 254 nm. This resulted in 46-5 (5.4 g, 9.5 mmol, 75.9% yield) as an oil. ESI-LCMS: m/z 567.2 [M+H]+; 1H-NMR (400 MHz, CDCl3) δ 6.89-6.77(m, 1H), 6.07-5.96(m, 1H), 5.86-5.55(m, 4H), 4.85 -4.73(m, 1H), 4.36-4.27(m, 1H), 4.05-3.96(m, 1H), 3.95-3.85(m, 1H), 3.73-3.65(m, 1H), 3.44-3.35 (m, 3H), 1.30-1.25(s, 18H), 0.94-0.84(s, 9H), 0.14-0.05(s, 6H). 31P-NMR (162 MHz, CDCl3) δ 18.30, 15.11.		75.9%

Safety and Hazards

No data available

Other Data

TransportationStorage at -20°,keep away from light and sealed
HS Code
StorageStorage at -20°,keep away from light and sealed
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
分子量632.579
logP2.534
HBA14
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)195.88
Rotatable Bond (RotB)22
Matching Veber Rules0
Use Pattern
Propanoic acid, 2,2-dimethyl-, 1,1′,1′,1”’-[methylenebis[phosphinylidynebis(oxymethylene)]] ester CAS 134606-34-1 is used in IVD.

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