CAS 606144-04-1 AZ-133266637 (HCID 16092137)

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Basic information

CAS: 606144-04-1
Standard SMILES: Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21
InChIKey: XAAPQRFIXGDKPZ-UHFFFAOYSA-N
Molecular formula: C15H10BrClFN3O2
Average molar mass: 398.61 g/mol
Monoisotopic mass: 396.96289456

Names & identifiers

Preferred name: AZ-133266637
IUPAC: 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid
English name: 5-(4-broMo-2-chlorophenylaMino)-4-fluoro-1-Methyl-1H-benzo[d]iMidazole-6-carboxylic acid
Molecular formula: C15H10BrClFN3O2
Molecular weight: 398.61

Names & synonyms

606144-04-1D67NVR9LE7AZ-133266637RefChem:10773755-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acid5-(4-bromo-2-chlorophenylamino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic acidMFCD09953722C15H10BrClFN3O2Selumetinib metabolite M156-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylic acid6-(4-bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzo[d]imidazole-5-carboxylic acidAZ133266637

Show more names

Selumetinib acidProsulfocarb Impurity 11H-Benzimidazole-6-carboxylic acid, 5-[(4-bromo-2-chlorophen...6-(4-Bromo-2-Chlorophenylamino)-7-Fluoro-3-Methylbenzo[D]Imidazole-5-carboxylic acid5-[(4-Bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1-benzimidazole-6-carboxylic Acid5-[(4-Bromo-2-chlorophenyl)amino]-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylic acid1H-BenziMidazole-6-carboxylic acid,5-[(4-broMo-2-chlorophenyl)aMino]-4-fluoro-1-Methyl-

1H-Benzimidazole-6-carboxylic acid, 5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzimidazole-6-carboxylic acid6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methyl-3H-benzo(d)imidazole-5-carboxylic acid6-(4-Bromo-2-chlorophenylamino)-7-fluoro-3-methyl-benzimidazole-5-carboxylic acidUNII-D67NVR9LE7SCHEMBL1488195SCHEMBL30733259SCHEMBL30746854

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 23
Formal charge: 0
Complexity: 460

Physicochemical properties

Boiling point: 507.6 · 507.6±60.0 °C(Predicted)
Density: 1.75 · 1.75±0.1 g/cm3(Predicted)
pka: 4.18 · 4.18±0.10(Predicted)
FDA UNII: 67 NVR9LE7 · D67NVR9LE7
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses5-((4-Bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylic Acid is a useful intermediate for organic synthesis processes. it is used in the preparation of selumetinib and it’s related impurities.