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Home> Hot Product Listed T   > T6212566
1185319-96-3 structure

T6212566

Iupac Name:2-N-cyclopropyl-3-N-piperidin-4-ylquinoxaline-2,3-diamine;hydrochloride
CAS No.:1185319-96-3
Molecular Weight:319.837
Molecular Formula:C12H18N2O4S (isomer)
Names and Identifiers
Synonyms

2-(4-fluorophenyl)-n-methyl-n-{1-[4-(1h-1,2,4-triazol-1-yl)phenyl]ethyl}acetamide MCULE-3755309608 MOLPORT-009-364-637 Z89554718

Inchi
InChI=1S/C16H21N5.ClH/c1-2-4-14-13(3-1)20-15(18-11-5-6-11)16(21-14)19-12-7-9-17-10-8-12;/h1-4,11-12,17H,5-10H2,(H,18,20)(H,19,21);1H
InChkey
KAIKXLXOFBATLL-UHFFFAOYSA-N
Canonical Smiles
C1CC1NC2=NC3=CC=CC=C3N=C2NC4CCNCC4.Cl
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:319.837g/mol
  • Molecular Formula:C12H18N2O4S
  • Compound Is Canonicalized:True
  • Exact Mass:319.156
  • Monoisotopic Mass:319.156
  • Complexity:340
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:61.9A^2
  • Heavy Atom Count:22
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB7gAAEAAAAAAAAAAAAGAAAAAAAAAA8WIAAAAAAAACx8AAAHAAQAAAACCjBFgQx8LLIEACg ASZiZACCgC0hEiAJmKA4dJiIYOLA2ZGUIAhokALIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAA AA==
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