Methyl 4,5-diaMino-3-fluoro-2-(phenylaMino)benzoate CAS#: 606144-42-7; ChemWhat Code: 979375
Identification
| Product Name | Methyl 4,5-diaMino-3-fluoro-2-(phenylaMino)benzoate |
| IUPAC Name | methyl 4,5-diamino-2-anilino-3-fluorobenzoate |
| Molecular Structure |  |
| CAS Registry Number | 606144-42-7 |
| EINECS Number | No data available |
| MDL Number | MFCD18642904 |
| Beilstein Registry Number | No data available |
| Synonyms | 1H-Benzimidazole-6-carboxylic acid, 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-, methyl ester 5-[(4-Bromo-2-chlorophényl)amino]-4-fluoro-1-méthyl-1H-benzimidazole-6-carboxylate de méthyle Methyl 5-[(4-bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylate Methyl-5-[(4-brom-2-chlorphenyl)amino]-4-fluor-1-methyl-1H-benzimidazol-6-carboxylat |
| Molecular Formula | C14H14FN3O2 |
| Molecular Weight | 275.278 |
| InChI | InChI=1S/C14H14FN3O2/c1-20-14(19)9-7-10(16)12(17)11(15)13(9)18-8-5-3-2-4-6-8/h2-7,18H,16-17H2,1H3 |
| InChI Key | JHIJEIVUKKHRAU-UHFFFAOYSA-N |
| Canonical SMILES | COC(=O)c1cc(c(c(c1Nc2ccccc2)F)N)N |
| Patent Information |
| No data available |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| ESI (Electrospray ionisation) | Molecular peak |
Route of Synthesis (ROS)
| Conditions | Yield |
| With ammonium formate; palladium(II) hydroxide/carbon In ethanol at 95℃; for 0.5h; | 93% |
| With ammonium formate; palladium(II) hydroxide/carbon at 95℃; for 0.5h; | 93% |
| With iron; ammonium chloride In ethanol; water at 70℃; for 0.5h; | 72% |
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 | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 275.282 |
| logP | 2.126 |
| HBA | 5 |
| HBD | 3 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 90.37 |
| Rotatable Bond (RotB) | 4 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Methyl 5-(4-broMo-2-chlorophenylaMino)-4-fluoro-1-Methyl-1H-benzo[d]iMidazole-6-carboxylate CAS#: 606144-02-9 used as the Intermediate of Smetinib. |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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