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Home> Encyclopedia > Hot Product Listed 1   > 1H-BenziMidazole, 2-[[(3-Methyl-4-nitro-2-pyridinyl)Methyl]sulfonyl]-
1187926-85-7 structure

1H-BenziMidazole, 2-[[(3-Methyl-4-nitro-2-pyridinyl)Methyl]sulfonyl]-

Iupac Name:2-[(3-methyl-4-nitropyridin-2-yl)methylsulfonyl]-1H-benzimidazole
CAS No.:1187926-85-7
Molecular Weight:332.334
Molecular Formula:C14H12N4O4S (isomer)
Names and Identifiers
Synonyms

2-(((3-methyl-4-nitropyridin-2-yl)methyl)sulfonyl)-1h-benzo[d]imidazole 2-[[(3-Methyl-4-nitro-2-pyridinyl)Methyl]sulfonyl]- 1H-BenziMidazole AK203868 AKOS027253762 SCHEMBL12898034

Inchi
InChI=1S/C14H12N4O4S/c1-9-12(15-7-6-13(9)18(19)20)8-23(21,22)14-16-10-4-2-3-5-11(10)17-14/h2-7H,8H2,1H3,(H,16,17)
InChkey
PDKDKUSPKCWWKS-UHFFFAOYSA-N
Canonical Smiles
CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)[N+](=O)[O-]
Properties
Density
1.518±0.06 (20 ºC 760 Torr)
Computational chemical data
  • Molecular Weight:332.334g/mol
  • Molecular Formula:C14H12N4O4S
  • Compound Is Canonicalized:True
  • Exact Mass:332.058
  • Monoisotopic Mass:332.058
  • Complexity:544
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:130A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzuABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAQUAAAADAjFXgS/0LbZ0Aqh AzRnZ3DK0i3xErAp2SA4dJqIaOLg2dGUJAhokALIyCcQAAAOAAAAAAAAACAAAAAAAAAAQAAAAAAA AA==
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