2-Amino-3,5-dibromobenzaldehyde CAS#: 50910-55-9; 凯望编码 (ChemWhat Code): 1411689
Identification
| 英文名 | 2-Amino-3,5-dibromobenzaldehyde |
| IUPAC Name | 2-amino-3,5-dibromobenzaldehyde |
| 分子结构 |  |
| CAS编号 | 50910-55-9 |
| EINECS Number | 256-841-0 |
| MDL Number | MFCD00671100 |
| 别名 | 2-Amino-3,5-dibromobenzaldehyde 50910-55-9 2-amino-3,5-dibromo-benzaldehyde 3,5-DIBROMO-2-AMINOBENZALDEHYDE 3,5-Dibromoanthranilaldehyde Benzaldehyde, 2-amino-3,5-dibromo- C7H5Br2NO MFCD00671100 EINECS 256-841-0 EC 256-841-0 BROMHEXINE IMPURITY B Bromhexine EP Impurity B SCHEMBL285148 C7-H5-Br2-N-O DTXSID70198943 AMY16465 BCP06911 STL450950 Benzaldehido, 2-amino-3,5-dibromo- AKOS015854696 2-Amino-3,5-dibromobenzaldehyde, 97% AC-10733 AC-31356 AS-12042 BP-12420 SY038949 CS-0030731 D2625 FT-0611038 EN300-136846 F12175 A828361 W-105925 Ambroxol EP Impurity E; 2-Amino-3,5-dibromobenzaldehyde Z1269136164 |
| 分子式 | C7H5Br2NO |
| 分子量 | 278.93 |
| InChI | InChI=1S/C7H5Br2NO/c8-5-1-4(3-11)7(10)6(9)2-5/h1-3H,10H2 |
| InChI Key | RCPAZWISSAVDEA-UHFFFAOYSA-N |
| Canonical SMILES | C1=C(C=C(C(=C1C=O)N)Br)Br |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN115466212 | 2-trifluoromethyl quinoline compound as well as synthesis method and application thereof | 2022 |
| CN110684031 | Asymmetric synthesis method of trans-tetrahydropyrine and tetrahydroquinoline derived chiral compound | 2020 |
| CN109096196 | Preparation method and application of 2-amino-3,5-bibromobenzyl intermediate compound | 2018 |
Physical Data
| Appearance | Yellow Crystalline Powder |
| Melting Point, °C | Solvent (Melting Point) |
| 136.2 – 138.6 | |
| 137 – 139 | ethanol |
| 135 – 136 | ethanol |
| 137 – 137.5 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 400 | |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 125 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 500 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 125 | |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | 300 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| Bands | KBr |
| Bands | CHCl3 |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Absorption maxima | methanol | 234, 261.5 |
Route of Synthesis (ROS)
Route of Synthesis (ROS) of 2-Amino-3,5-dibromobenzaldehyde CAS 50910-55-9
| Conditions | Yield |
| With bromine; potassium bromide In water | 91.1% |
| With bromine; potassium bromide In ethanol; water at 20℃; for 1h; Temperature; | 91.9% |
| With bromine; potassium bromide In ethanol; water for 1h; Ambient temperature; | 80% |
| Experimental Procedure Stir and mix ethanol and o-aminobenzaldehyde at a molar ratio of 5:1;2. Add a solution of bromine, potassium bromide and water to the reaction solution with stirring, wherein the molar ratio of o-aminobenzaldehyde, bromine and potassium bromide is 1:1.9:9, and the dripping time is 40 minutes;3. Stir the reaction at 20°C for 1 hour and follow the progress of the reaction with high performance liquid chromatography (HPLC);4. Continue adding excess saturated sodium bicarbonate solution to the reaction mixture and stir until solid precipitates and obtain 2-amino-3,5-dibromobenzaldehyde by filtration. The yield of 2-amino-3,5-dibromobenzaldehyde was 91.9%. |
Safety and Hazards
No data available
Other Data
| Transportation | Keep material sealed and store in cool, dry place, away from sunlight and moisture. |
| HS Code | |
| Storage | Keep material sealed and store in cool, dry place, away from sunlight and moisture. |
| Shelf Life | 2 years |
| Market Price |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 278.931 |
| logP | 2.926 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 43.09 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Toxicity/Safety Pharmacology |
| Quantitative Results |
| Use Pattern |
| 2-Amino-3,5-dibromobenzaldehyde CAS#: 50910-55-9 can serve as an intermediate in organic synthesis. It can participate in various chemical reactions such as amination, electrophilic substitution, condensation reactions, etc., to construct the framework of complex organic molecules or synthesize target compounds. |
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