N-(2-Hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium salt CAS#: 82692-88-4; ChemWhat Code: 96795
Identification
| Product Name | N-(2-Hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium salt |
| IUPAC Name | sodium;3-(3,5-dimethoxyanilino)-2-hydroxypropane-1-sulfonate |
| Molecular Structure |  |
| CAS Registry Number | 82692-88-4 |
| EINECS Number | No data available |
| MDL Number | MFCD00063425 |
| Beilstein Registry Number | No data available |
| Synonyms | sodium salt of 3,5-dimethoxy-N-ethyl-N-(2-hydroxy-3-sulfopropyl)aniline |
| Molecular Formula | C11H16NNaO6S |
| Molecular Weight | 313.303 |
| InChI | InChI=1S/C11H17NO6S.Na/c1-17-10-3-8(4-11(5-10)18-2)12-6-9(13)7-19(14,15)16;/h3-5,9,12-13H,6-7H2,1-2H3,(H,14,15,16);/q;+1/p-1 |
| InChI Key | SVLRFMQGKVFRTB-UHFFFAOYSA-M |
| Canonical SMILES | COc1cc(cc(c1)OC)NCC(CS(=O)(=O)[O-])O.[Na+] |
| Patent Information |
| No data available |
Physical Data
| Appearance | Beige or 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) | Comment (Melting Point) |
| 270 – 271 | H2O | Decomposition |
Spectra
| Description (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Bands | 3350 – 1050 cm**(-1) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium hydroxide In water; isopropyl alcohol for 3h; Heating; | 61% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
| 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 | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD350/g |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 341.361 |
| logP | 0.7 |
| HBA | 5 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 107.51 |
| Rotatable Bond (RotB) | 8 |
| Matching Veber Rules | 2 |
| Use Pattern |
| N-(2-Hydroxy-3-sulfopropyl)-3,5-dimethoxyaniline sodium salt CAS#: 82692-88-4 water- soluble hydrogen donor for the photometric determination of H2O2 in the presence of peroxidase |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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