Di(N-succinimidyl) adipate CAS#: 59156-70-6; 凯望编码 (ChemWhat Code): 890197
Identification
| 英文名 | Di(N-succinimidyl) adipate |
| IUPAC Name | bis(2,5-dioxopyrrolidin-1-yl) hexanedioate |
| 分子结构 |  |
| CAS编号 | 59156-70-6 |
| EINECS Number | No data available |
| MDL Number | MFCD01318516 |
| Beilstein Registry Number | No data available |
| 别名 | di(N-succinimidyl) adipatebis(N-hydroxysuccinimidyl) adipatebis(2,5-dioxopyrrolidin-1-yl) adipatedisuccinimidyl adipatedi-(N-hydroxysuccinimidyl) adipate ester |
| 分子式 | C14H16N2O8 |
| 分子量 | 340.285 |
| InChI | InChI=1S/C14H16N2O8/c17-9-5-6-10(18)15(9)23-13(21)3-1-2-4-14(22)24-16-11(19)7-8-12(16)20/h1-8H2 |
| InChI Key | LZZXZDMVRZJZST-UHFFFAOYSA-N |
| Canonical SMILES | O=C2N(OC(=O)CCCCC(=O)ON1C(=O)CCC1=O)C(=O)CC2 |
| Patent Information |
| No data available |
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) |
| 56 | |
| 171 – 174 | |
| 165 – 167 | |
| 160 – 162 | methanol |
| Boiling Point, °C |
| 251 |
| 250 – 252 |
| Density, g·cm-3 | Reference Temperature, °C | Measurement Temperature, °C |
| 1.14 | 4 | 25 |
| 1.2 | 4 | -190 |
| 1.24 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Stability constant of the complex with … | CCl4 | 24.9 | 4-Fluorophenol |
| Stability constant of the complex with … | aq. HNO3 | 25 | AgNO3 |
| Enthalpy of association | acetonitrile | 25 | iodine |
| NMR spectrum of the complex | CDCl3 | Cu(2,4-dichloro-benzoate)2 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) |
| Chemical shifts | 1H | chloroform-d1 | 25 | 500 | 1H NMR (500 MHz, CDCl3, 25°C) δ2.84 (s, 4H), 2.83 (s, 4H), 2.67 (t, J = 3.5 Hz, 4H), 1.89 (t, J = 3.5 Hz, 4H) |
| Chemical shifts | 13C | chloroform-d1 | 25 | 125 | 13C NMR (125 MHz, CDCl3, 25°C) 169.4, 168.4, 30.7, 25.9, 23.9 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | 1H NMR (400MHz, DMSO-d6): O ppm 2.81 (8H, 5), 2.77-2.70 (4H, m), 1.78-1.62 (4H, m). | |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | ||
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 400 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | |
| Intensity of IR bands, Bands | neat (no solvent, solid phase) |
| Description (Mass Spectrometry) |
| liquid chromatography mass spectrometry (LCMS), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum |
| liquid chromatography mass spectrometry (LCMS), electrospray ionisation (ESI), spectrum |
| high resolution mass spectrometry (HRMS) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With dicyclohexyl-carbodiimide In dichloromethane; N,N-dimethyl-formamide at 0 – 20℃; Inert atmosphere; | 90% |
| Stage #1: 1-hydroxy-pyrrolidine-2,5-dione; Adipic acid With N-[3-(N,N-dimethylamino)-propyl]-N’-ethyl-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 24h; Stage #2: With hydrogenchloride In lithium hydroxide monohydrate; propan-2-one for 2h; | 77% |
| Stage #1: 1-hydroxy-pyrrolidine-2,5-dione; Adipic acid With N-[3-(N,N-dimethylamino)-propyl]-N’-ethyl-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 24h; Stage #2: With hydrogenchloride In lithium hydroxide monohydrate; propan-2-one for 2h; | 77% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| SDS Download | English Version |
| For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
Other Data
| Transportation | 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 | 340.29 |
| logP | -1.932 |
| HBA | 6 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 127.36 |
| Rotatable Bond (RotB) | 9 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Di(N-succinimidyl) adipate CAS#: 59156-70-6 is a PROTAC linker belonging to the alkyl chain class. |
| Di(N-succinimidyl) adipate CAS#: 59156-70-6 can be used to synthesize PROTAC molecules. |
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