3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid CAS#: 61260-15-9; 凯望编码 (ChemWhat Code): 909857
Identification
| 英文名 | 3-oxo-1,3-dihydroisobenzofuran-1-ylphosphonic acid |
| IUPAC Name | 3-dimethoxyphosphoryl-3H-2-benzofuran-1-one |
| 分子结构 |  |
| CAS编号 | 61260-15-9 |
| EINECS Number | No data available |
| MDL Number | MFCD16883476 |
| Beilstein Registry Number | No data available |
| 别名 | dimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonatedimethyl phthalide-3-phosphonate(3-oxo-1,3-dihydro-isobenzofuran-1-yl)phosphonic acid dimethyl ester(3-oxo-1,3-dihydroisobenzofuran-1-yl) dimethyl phosphonate |
| 分子式 | C10H11O5P |
| 分子量 | 242.167 |
| InChI | InChI=1S/C10H11O5P/c1-13-16(12,14-2)10-8-6-4-3-5-7(8)9(11)15-10/h3-6,10H,1-2H3 |
| InChI Key | KEKUNQAVGWOYDW-UHFFFAOYSA-N |
| Canonical SMILES | COP(=O)(OC)C1OC(=O)c2ccccc21 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN114276301 | Intermediate compound of PARP inhibitor as well as preparation method and application of intermediate compound | 2022 |
| US2013/224107 | HETEROCYCLIC DERIVATES, PREPARATION PROCESSES AND MEDICAL USES THEREOFS | 2013 |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 96.1 – 98.2 | ethanol |
| 87 – 88 | dichloromethane, diethyl ether |
| 90 – 92 | |
| 97 – 99 | CH2Cl2, diethyl ether |
| 87.1 – 88.2 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Coupling Nuclei | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | |||
| Chemical shifts, Spectrum | 1H | 31P | chloroform-d1 | 26.84 | 600 |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 126 | ||
| Chemical shifts | 1H | CD3OD | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands | KBr | 1775 cm**(-1) |
| Bands | nujol | 1760 cm**(-1) |
| Spectrum |
| Description (Mass Spectrometry) |
| electrospray ionisation (ESI), spectrum |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum |
| electron impact (EI), spectrum |
| LCMS (Liquid chromatography mass spectrometry) |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Absorption maxima | ethanol | 229, 276, 283, 298 | 10233, 2138, 2138, 6310 |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: Dimethyl phosphite; 2-Formylbenzoic acid With sodium methylate In methanol at 0 – 20℃; for 2h; Inert atmosphere; Stage #2: With methanesulfonic acid In methanol for 0.5h; Inert atmosphere; | 96% |
| Stage #1: Dimethyl phosphite; 2-Formylbenzoic acid With sodium In methanol at 0 – 20℃; for 6h; Stage #2: With methanesulfonic acid In methanol for 0.5h; | 96% |
| With potassium carbonate In water at 20 – 30℃; for 2h; Temperature; Reagent/catalyst; | 96.4% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 242.168 |
| logP | 0.902 |
| HBA | 5 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 71.64 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Dimethyl (3-oxo-1,3-dihydroisobenzofuran-1-yl)phosphonate (CAS 61260-15-9) is primarily used as a pharmaceutical intermediate, especially in the synthesis of anticancer drugs such as mitoxantrone derivatives. |
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认证生产商 | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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