DA-67 CAS#: 115871-18-6; ChemWhat Code: 35575
Identification
| Product Name | DA-67 |
| IUPAC Name | sodium;2-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]acetate |
| Molecular Structure |  |
| CAS Registry Number | 115871-18-6 |
| EINECS Number | No data available |
| MDL Number | MFCD08459279 |
| Beilstein Registry Number | No data available |
| Synonyms | ({[3,7-Bis(diméthylamino)-10H-phénothiazin-10-yl]carbonyl}amino)acétate de sodium [French] [ACD/IUPAC Name] Glycine, N-[[3,7-bis(dimethylamino)-10H-phenothiazin-10-yl]carbonyl]-, sodium salt (1:1) [ACD/Index Name] Natrium-({[3,7-bis(dimethylamino)-10H-phenothiazin-10-yl]carbonyl}amino)acetat [German] [ACD/IUPAC Name] Sodium ({[3,7-bis(dimethylamino)-10H-phenothiazin-10-yl]carbonyl}amino)acetate [ACD/IUPAC Name] 115871-18-6 [RN] MFCD08459279 N-[[3,7-Bis(dimethylamino)-10H-phenothiazin-10-yl]carbonyl]glycine monosodium salt N-[[3,7-BIS-(DI-METHYLAMINO)-10H-PHENOTHIAZIN-10-YL]CARBONYL]GLYCINE SODIUM SALT Sodium 2-(3,7-bis(dimethylamino)-10H-phenothiazine-10-carboxamido)acetate sodium salt of 10-(carboxymethylaminocarbonyl)-3,7-bis(dimethylamino)phenothiazine |
| Molecular Formula | C19H21N4NaO3S |
| Molecular Weight | 408.45 |
| InChI | InChI=1S/C19H22N4O3S.Na/c1-21(2)12-5-7-14-16(9-12)27-17-10-13(22(3)4)6-8-15(17)23(14)19(26)20-11-18(24)25;/h5-10H,11H2,1-4H3,(H,20,26)(H,24,25);/q;+1/p-1 |
| InChI Key | CWLYDTVACYGEPD-UHFFFAOYSA-M |
| Canonical SMILES | CN(C)c1ccc2c(c1)Sc3cc(ccc3N2C(=O)NCC(=O)[O-])N(C)C.[Na+] |
| Patent Information |
| No data available |
Physical Data
| Appearance | White to blue or green crystalline powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| Solvents (NMR Spectroscopy) | Original Text (NMR Spectroscopy) | Comment (NMR Spectroscopy) | Signals, ppm |
| DMSO-d6 | NMR (DMSO-d6): δ ppm 3.17 (12H, s, STR104 3.74 (2H, s, –CH2 -), 4.75 (1H, s, –NH–), 6.72-7.55 (6H, m, aromatic H) | Signals given | 3.17, 12 |
| Description (IR Spectroscopy) | Original Text (IR Spectroscopy) |
| IR: νNH =3400 cm-1, νCH =2930 cm-1, νC=O =1650 cm-1, νO–C =1100 cm-1 |
| Comment (Mass Spectrometry) | Peak |
| Molecular peak | 408 m/z |
Route of Synthesis (ROS)
| Conditions | Yield |
| With hydrogenchloride; sodium hydroxide In methanol; water |
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 | No data available |
| Storage | store at -20°C and protected from light for a long time. |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 408.457 |
| logP | 2.116 |
| HBA | 7 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 104.25 |
| Rotatable Bond (RotB) | 6 |
| Matching Veber Rules | 2 |
| Use Pattern |
| DA-67 CAS#: 115871-18-6 can detect hydrogen peroxide with high sensitivity in the presence of peroxidase. |
| DA-67 CAS#: 115871-18-6 is often used in water-soluble oxidation color reagents, without the use of color substrates. |
| DA-67 CAS#: 115871-18-6 can also be used for the preparation of biochemical reagents. |
| DA-67 CAS#: 115871-18-6 is only used in in vitro diagnostic products, not in human or in vivo experiments. |
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