POLYCARBODIIMIDE 50 WT. % SOLUTION IN CAS#: 151-51-9; ChemWhat Code: 21542
Identification
| Product Name | POLYCARBODIIMIDE |
| CAS Registry Number | 151-51-9 |
| Synonyms | Carbodiimide Methanediimine 151-51-9 Stabilisator 9000 Methanediylidenediamine Methanediimine (9CI) carbodiimides Carbodimide CHEMBL116583 DTXSID2075188 CHEBI:87623 Q27159783 8EF7219C-682B-48F8-8A33-5852D4DE56BD |
| Molecular Formula | CH2N2 |
| Molecular Weight | 42.04 |
| InChI | InChI=1S/CH2N2/c2-1-3/h2-3H |
| InChI Key | VPKDCDLSJZCGKE-UHFFFAOYSA-N |
| Isomeric SMILES | C(=N)=N |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US3980772 | Methods of dissolving blood clots and the like with streptokinase chemically bonded to a carbohydrate matrix | 1976 |
Physical Data
| Appearance | Light yellow lotion |
Spectra
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Bands | ||
| Bands | solid | -263.15 |
| Bands | H2O | -263.15 |
| Bands | solid Ar | -263.15 |
| Bands | gaseous matrix | -261.2 |
| Bands | H2O |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: 8-carboxyquinoline; carbodiimide In DMF (N,N-dimethyl-formamide) at 55℃; for 24h; Stage #2: With Sephadex LH-20 In DMF (N,N-dimethyl-formamide); benzene at 20℃; for 1h; Stage #3: N1-(3-aminopropyl)-N3-(1,4-dioxido-1,2,4-benzotriazin-3-yl)-N1-methyl-1,3-propanediamine In tetrahydrofuran; DMF (N,N-dimethyl-formamide); benzene at 20℃; for 70h; Experimental Procedure O Example [O; [N-13- [ {3- [ (1, 4-DIOXIDO-1,] 2,4-benzotriazin-3- yl) amino] propyl} (methyl) amino] propyl} -8-quinolinecarboxamide (42). A solution of [8-QUINOLINECARBOXYLIC] acid (90 mg, 0.5 mmol) and CDI (97 mg, 0.6 mmol) in DMF (5 mL) was stirred at [55 °C] for 24 h. The solution was diluted with dry benzene (10 mL), Sephadex LH-20 (300 mg) was added and the mixture stirred at [20 °C] for 1 h. The mixture was filtered and the solvent evaporated. The residue was dissolved in dry THF (5 [ML)] and a solution of (40) (80 mg, 0.25 mmol) in THF (5 mL) added, and the solution stirred at [20 °C] for 70 h. The solvent was evaporated and the residue purified by chromatography, eluting with a gradient (0-2%) of aqueous [NH3/ (0-8%) MEOH/DCM,] to give compound 42 (110 mg, [91%)] as a red powder, mp [(DCM/PET.] ether) 119-121 [°C] [;’H NNR 6] 11.39 [(BR S,] 1 H, CONH), 8.96 (dd, J = 4. 3, 1.8 Hz, [1] H, ArH), 8.74 (dd, [J= 7. 3,] 1.5 Hz, [1] H, ArH), 8. [34] (dd, J = 8. 8,1. 8 Hz, [1] H, ArH), 8.25 (d, [J=] 8.3 Hz, 1 H, ArH), 8. 17 (d, [J=] 8.6 Hz, 1 H, [ARH),] 7.98 (br s, [1] H, NH), 7.92 (dd, [J=] 8. 1,1. 5 Hz, 1 H, ArH), 7.78 (dd, [J=] 8.1, [1.] [1] Hz, [1] H, ArH), 7.62 (t, [J=] 7.7 Hz, 1 H, ArH), 7.48 [(DD,] [J=] 8.3, 1 H, 4.0 Hz), 7.43 (dd, [J=] 7.9, 1.0 Hz, 1 H, ArH), 3. [68-3.] 73 (m, 4 H, 2 x CH2), 3.05 (br [M,] 4 H, 2 x [CH2),] 2.67 (s, 3 H, [CH3),] 2.25-2. 17 (m, 4 H, 2 x CH2) ; [13C] NMR [8] 166.4, 149.7, 149.6, 145.4, 138.2, 137.7, 135.6, 133.6, 132.0, 130.3, 128.5, 128.4, 127.1, 126.4, 121.5, 121.0, 117.3, 54.7, 54.5, 40.6, 39.4, 37.2, 25.5, 24.5 ; MS [(FAB+) M/Z] 462 (MH+), 25%), 446 (5); HRMS calcd for [C24H28N703] [(MH)] m/z 462. 2254, found [462.] 2249. Anal. calcd for [C24H27N703] : C, 62.5 ; H, 5.9 ; N, 21.2 ; found: C, 62.1 ; H, 6.0 ; N, 21.2%. | 91% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | 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 |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 42.0403 |
| logP | 1.523 |
| HBA | 2 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 47.7 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| POLYCARBODIIMIDE 50 WT. % SOLUTION IN CAS#: 151-51-9 is widely used in water-based inks, water-based wood paints, textile coatings and adhesion. It can significantly improve the adhesion, water wash resistance, scrub resistance, chemical corrosion resistance and mechanical properties of the cured coating Can wait. And Water-based polycarbodiimide cross-linking agent is suitable for water-based acrylate resin, water-based polyurethane resin and water-based polyester resin systems. |
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