Propanoic acid, 2,2-dimethyl-, 1,1′,1′,1”’-[methylenebis[phosphinylidynebis(oxymethylene)]] ester CAS#: 134606-34-1; ChemWhat Code: 1417192
Identification
| Product Name | 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 |
| Molecular Structure | ![Structure of Propanoic acid, 2,2-dimethyl-, 1,1',1',1'''-[methylenebis[phosphinylidynebis(oxymethylene)]] ester CAS 134606-34-1](https://www.chemwhat.com/wp-content/uploads/2024/02/Structure-of-Propanoic-acid-22-dimethyl-1111-methylenebisphosphinylidynebisoxymethylene-ester-CAS-134606-34-1.png) |
| CAS Registry Number | 134606-34-1 |
| Synonyms | 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 |
| Molecular Formula | C25H46O14P2 |
| Molecular Weight | 632.6 |
| InChI | InChI=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 Key | UNXRGZHZKHCCJB-UHFFFAOYSA-N |
| Isomeric SMILES | CC(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
| Appearance | White powder |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | |
| Chemical shifts | 1H | chloroform-d1 | 400 |
| Chemical shifts | 1H | chloroform-d1 | 500 |
| Chemical shifts | 31P | chloroform-d1 | 500 |
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](https://www.chemwhat.com/wp-content/uploads/2024/02/Route-of-Synthesis-ROS-of-Propanoic-acid-22-dimethyl-1111-methylenebisphosphinylidynebisoxymethylene-ester-CAS-134606-34-1-.png)
| Conditions | Yield |
| 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
| Transportation | Storage at -20°,keep away from light and sealed |
| HS Code | |
| Storage | Storage at -20°,keep away from light and sealed |
| Shelf Life | 1 year |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 632.579 |
| logP | 2.534 |
| HBA | 14 |
| HBD | 0 |
| Matching Lipinski Rules | 2 |
| Veber rules component | |
| Polar Surface Area (PSA) | 195.88 |
| Rotatable Bond (RotB) | 22 |
| Matching Veber Rules | 0 |
| 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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