methyl 7-fluoro-6-(phenylamino)-3H-benzo[d]imidazole-5-carboxylate CAS#: 606093-59-8

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Namemethyl 7-fluoro-6-(phenylamino)-3H-benzo[d]imidazole-5-carboxylate
IUPAC Namemethyl 6-anilino-7-fluoro-3H-benzimidazole-5-carboxylate
Molecular StructureStructure of Methyl 7-fluoro-6-(phenylamino)-3H-benzo[d]imidazole-5-carboxylate CAS 606093-59-8
CAS Registry Number 606093-59-8
EINECS NumberNo data available
MDL NumberMFCD09953719
Beilstein Registry NumberNo data available
Synonyms1H-Benzimidazole-5-carboxylic acid, 7-fluoro-6-(phenylamino)-, methyl ester
1H-Benzimidazole-6-carboxylic acid, 4-fluoro-5-(phenylamino)-, methyl ester
5-Anilino-4-fluoro-1H-benzimidazole-6-carboxylate de méthyle
Methyl 5-anilino-4-fluoro-1H-benzimidazole-6-carboxylate
Methyl-5-anilino-4-fluor-1H-benzimidazol-6-carboxylat
1H-Benzimidazole-5-carboxylicacid, 7-fluoro-6-(phenylamino)-, methyl ester
2-cyclohexyl-2-phenyl-N-{1-[3-(pyridin-3-yl)propanoyl]piperidin-4-yl}acetamide
methyl 4-fluoro-5-(phenylamino)-1h-benzimidazole-6-carboxylate
Molecular FormulaC15H12FN3O2
Molecular Weight285.273
InChIInChI=1S/C15H12FN3O2/c1-21-15(20)10-7-11-14(18-8-17-11)12(16)13(10)19-9-5-3-2-4-6-9/h2-8,19H,1H3,(H,17,18)
InChI KeyUXVBXDVPFGJBJT-UHFFFAOYSA-N
Canonical SMILESCOC(=O)c1cc2c(c(c1Nc3ccccc3)F)nc[nH]2
Patent Information
Patent IDTitlePublication Date
US2004/116710N3 ALKYLATED BENZIMIDAZOLE DERIVATIVES AS MEK INHIBITORS2004
US2003/232869N3 ALKYLATED BENZIMIDAZOLE DERIVATIVES AS MEK INHIBITORS2003

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (Mass Spectrometry)Comment (Mass Spectrometry)
CI (Chemical ionization)Molecular peak
Appearance potentials, CI (Chemical ionization)Molecular peak
Molecular peak

Route of Synthesis (ROS)

Route of Synthesis (ROS) of methyl 7-fluoro-6-(phenylamino)-3H-benzo[d]imidazole-5-carboxylate CAS 606093-59-8
Route of Synthesis (ROS) of methyl 7-fluoro-6-(phenylamino)-3H-benzo[d]imidazole-5-carboxylate CAS 606093-59-8
ConditionsYield
With N-Bromosuccinimide In DMF (N,N-dimethyl-formamide) at 20℃; for 0.5h;100%
With N-Bromosuccinimide In N,N-dimethyl-formamide at 20℃; for 0.5h;100%
With N-Bromosuccinimide In DMF (N,N-dimethyl-formamide) at 20℃; for 0.5h;100%
With N-Bromosuccinimide In N,N-dimethyl-formamide at 20℃; for 4h;86%

Safety and Hazards

GHS Hazard StatementsNot 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

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight285.278
logP3.055
HBA5
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)67.01
Rotatable Bond (RotB)4
Matching Veber Rules2
Use Pattern
methyl 7-fluoro-6-(phenylamino)-3H-benzo[d]imidazole-5-carboxylate CAS#: 606093-59-8 used as the Intermediate of Smetinib.

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