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Home> Hot Product Listed C   > CA-0836
417716-92-8 structure

CA-0836

Iupac Name:4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide
CAS No.:417716-92-8
Molecular Weight:426.857
Molecular Formula:C8H7BRCLF (isomer)
Names and Identifiers
Synonyms

4,6-bis(trifluoromethyl)-n-[3-(trifluoromethyl)phenyl]-2-pyridinecarboxamide 4,6-bis(trifluoromethyl)-n-[3-(trifluoromethyl)phenyl]pyridine-2-carboxamide AKOS005106373 KS-00003K3S MCULE-3890537786 MOLPORT-009-195-057 ZINC59530788

Inchi
InChI=1S/C21H19ClN4O4/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28)
InChkey
WOSKHXYHFSIKNG-UHFFFAOYSA-N
Canonical Smiles
COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl
Properties
Refractive Index
1.697
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:426.857g/mol
  • Molecular Formula:C8H7BRCLF
  • Compound Is Canonicalized:True
  • Exact Mass:426.109
  • Monoisotopic Mass:426.109
  • Complexity:634
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:116A^2
  • Heavy Atom Count:30
  • 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: AAADceB7uAAEAAAAAAAAAAAAGAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQAAAADC7BniY/xvLIFACo AzV3VACCiCA1JyAI2KE+btiMJvbFt5vGOWju9hvI6ae4/e/eKEACAwAKABBQgAQGABQAIAAAAAAA AA==
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