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Selumetinib Impurity 15

CAT: 1299-RM-S052115-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-S052115-01Size:10 mg
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CAS Number
606144-02-9
Synonyms
Methyl 5- ((4-bromo-2-chlorophenyl) amino) -4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate
Molecular Formula
C16H12BrClFN3O2
Molecular Weight
412.64
Target Alternative Name
Selumetinib

Chemical Information

Methyl 5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate
CAS Number606144-02-9
PubChem CID51711455
IUPAC Namemethyl 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methylbenzimidazole-5-carboxylate
Molecular FormulaC16H12BrClFN3O2
Molecular Weight412.6
XLogP4.8
Topological Polar Surface Area56.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count24
Formal Charge0
Complexity475
SMILES
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)OC
InChI
InChI=1S/C16H12BrClFN3O2/c1-22-7-20-15-12(22)6-9(16(23)24-2)14(13(15)19)21-11-4-3-8(17)5-10(11)18/h3-7,21H,1-2H3
InChIKey
WXGUDZJZWDZKBV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 5-((4-bromo-2-chlorophenyl)amino)-4-fluoro-1-methyl-1H-benzo[d]imidazole-6-carboxylate
CAS: 606144-02-9
CID: 51711455
Formula: C16H12BrClFN3O2
MW: 412.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.6
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass410.97855
Monoisotopic Mass410.97855
Topological Polar Surface Area56.2 Ų
Heavy Atom Count24
Formal Charge0
Complexity475
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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