1 9-DIMETHYLMETHYLENE BLUE CHLORIDE CAS#: 931418-92-7; ChemWhat Code: 1354605
Identification
| Product Name | 1 9-DIMETHYLMETHYLENE BLUE CHLORIDE |
| IUPAC Name | dichlorozinc;[7-(dimethylamino)-1,9-dimethylphenothiazin-3-ylidene]-dimethylazanium;dichloride |
| Molecular Structure |  |
| CAS Registry Number | 931418-92-7 |
| EINECS Number | No data available |
| MDL Number | MFCD19686959 |
| Beilstein Registry Number | No data available |
| Synonyms | toluidine blue |
| Molecular Formula | C36H44Cl4N6S2Zn |
| Molecular Weight | 832.100 |
| InChI | InChI=1S/2C18H22N3S.4ClH.Zn/c21-11-7-13(20(3)4)9-15-17(11)19-18-12(2)8-14(21(5)6)10-16(18)22-15;;;;;/h27-10H,1-6H3;41H;/q2+1;;;;;+2/p-4 |
| InChI Key | MKLBAKXCEQNMBC-UHFFFAOYSA-J |
| Canonical SMILES | Cc1cc(=N+C)cc2sc3cc(N(C)C)cc(C)c3nc1-2.Cc1cc(=N+C)cc2sc3cc(N(C)C)cc(C)c3nc1-2.Cl[Zn]Cl.[Cl-].[Cl-] |
| Patent Information |
| No data available |
Physical Data
| Appearance | Grey to Dark Purple to Black Powder |
| Solubility | Soluble in acetone (a little), water (a little) |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Partner (Association (MCS)) |
| UV/VIS spectrum of the complex | H2O | porphyran; chemical features: total saccharide content – 57.6 percent, sulfate content – 8.9 percent, 3,6-anhydrogalactose content – 4.1 percent; molecular mass: 48 kDa |
| UV/VIS spectrum of the complex | H2O | porphyran; chemical features: total saccharide content – 79.3 percent, 3,6-anhydrogalactose content – 10.8 percent, sulfate content – 9.8 percent; molecular mass: 7 kDa |
Spectra
| No data available |
Route of Synthesis (ROS)
| No data available |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Danger |
| GHS Hazard Statements | H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P280, P305+P351+P338 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Store at -20°C for a long time | |
| HS Code | No data available |
| Storage | Store at -20°C for a long time |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 94.116 |
| logP | -0.047 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 38.91 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1 9-DIMETHYLMETHYLENE BLUE CHLORIDE CAS#: 931418-92-7 Commonly used in IVD raw materials |
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