5-(4-broMo-2-chlorophenylaMino)-4-fluoro-1-Methyl-1H-benzo[d]iMidazole-6-carboxylic acid CAS#: 606144-04-1; ChemWhat Code: 979384
Identification
| Product Name | 5-(4-broMo-2-chlorophenylaMino)-4-fluoro-1-Methyl-1H-benzo[d]iMidazole-6-carboxylic acid |
| IUPAC Name | 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid |
| Molecular Structure | ![Structure of 5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid CAS 606144-04-1](https://www.chemwhat.com/wp-content/uploads/2018/04/Structure-of-5-4-Bromo-2-chlorophenylamino-4-fluoro-1-methyl-1H-benzodimidazole-6-carboxylic-acid-CAS-606144-04-1.gif) |
| CAS Registry Number | 606144-04-1 |
| EINECS Number | No data available |
| MDL Number | No data available |
| Beilstein Registry Number | No data available |
| Synonyms | 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylic acid, 6-(4-bromo-2-chloro-phenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid, 6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzoimidazole-5-carboxylic acid |
| Molecular Formula | C15H10BrClFN3O2 |
| Molecular Weight | 398.61 |
| InChI | InChI=1S/C15H10BrClFN3O2/c1-21-6-19-14-11(21)5-8(15(22)23)13(12(14)18)20-10-3-2-7(16)4-9(10)17/h2-6,20H,1H3,(H,22,23) |
| InChI Key | XAAPQRFIXGDKPZ-UHFFFAOYSA-N |
| Canonical SMILES | CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| WO2018/65924 | INTERMEDIATES OF MITOGEN-ACTIVATED PROTEIN KINASE KINASE (MAP2K OR MEK) INHIBITORS AND PROCESS FOR THEIR PREPARATION | 2018 |
| WO2007/2157 | PROCESS FOR PREPARING BENZIMIDAZOLE COMPOUNDS | 2007 |
| US2004/116710 | N3 ALKYLATED BENZIMIDAZOLE DERIVATIVES AS MEK INHIBITORS | 2004 |
Physical Data
| Appearance | Gray powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | 1HNMR(d6-DMSO, 400 MHz): 3.92 (s, 3H), 6.48-6.5 1 (m, 1H), 7.30-7.32 (m, 1H),7.64-7.65 (d, 1H), 8.10 (s, 1H), 8.44 (s, 1H), 8.52 (s, 1H). |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| spectrum | |
| ESI (Electrospray ionisation) | Molecular peak |
Route of Synthesis (ROS)
![Route of Synthesis (ROS) of 5-(4-broMo-2-chlorophenylaMino)-4-fluoro-1-Methyl-1H-benzo[d]iMidazole-6-carboxylic acid CAS 606144-04-1](https://www.chemwhat.com/wp-content/uploads/2018/04/Route-of-Synthesis-ROS-of-5-4-broMo-2-chlorophenylaMino-4-fluoro-1-Methyl-1H-benzodiMidazole-6-carboxylic-acid-CAS-606144-04-1.png)
| Conditions | Yield |
| With lithium hydroxide In tetrahydrofuran at 40℃; for 2h; Temperature; | 94.7% |
| With lithium hydroxide In tetrahydrofuran at 40℃; for 2h; Temperature; | 94.7% |
| With water; sodium hydroxide In tetrahydrofuran at 25 – 30℃; for 12.1667h; | 88.5% |
Safety and Hazards
| 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 | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 398.619 |
| logP | 4.458 |
| HBA | 5 |
| HBD | 2 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 67.15 |
| Rotatable Bond (RotB) | 3 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 5-(4-broMo-2-chlorophenylaMino)-4-fluoro-1-Methyl-1H-benzo[d]iMidazole-6-carboxylic acid CAS#: 606144-04-1 used as pharmaceutical intermediates |
Buy Reagent | |
| Synthonix Corporation SY3H6E40FC68 | 1g, 95% |
| ChemWhat 979384 | 10g, 50g, 98% |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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