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Home> Hot Product Listed A   > AKOS005048066
401900-40-1 structure

AKOS005048066

Iupac Name:(2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CAS No.:401900-40-1
Molecular Weight:441.363
Molecular Formula:C10H9BRN4OS (isomer)
Names and Identifiers
Synonyms

1-[4-(benzoylamino)benzoyl]-n-(2-phenylethyl)piperidine-3-carboxamide 4-((3-morpholinopyrazin-2-yl)oxy)-n-(3-phenylpropyl)benzamide 4-[(3-morpholin-4-ylpyrazin-2-yl)oxy]-n-(3-phenylpropyl)benzamide 4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}-n-(3-phenylpropyl)benzamide BG01128199 F3406-3299 HTS017491 MCULE-1389001285 MOLPORT-009-712-871 STL131032 VU0622193-1 ZINC33296792

Inchi
InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
InChkey
YVXVTLGIDOACBJ-SFHVURJKSA-N
Canonical Smiles
CC(=O)NC1=CC=C(C=C1)OCC(C)(C(=O)NC2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)O
Properties
Melting Point
70-74 °C
Refractive Index
1.605
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 401900-40-1 EC: AKOS005048066 ·ECHA C&L Inventory for CAS: CAS: 401900-40-1 EC: AKOS005048066
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:441.363g/mol
  • Molecular Formula:C10H9BRN4OS
  • Compound Is Canonicalized:True
  • Exact Mass:441.115
  • Monoisotopic Mass:441.115
  • Complexity:663
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:134A^2
  • Heavy Atom Count:31
  • Defined Atom Stereocenter Count:1
  • 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: AAADceB7OYAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHwAUCAAADEyhmBIyxoLQRgCJ AiVSUwKCCAAhIgAoiAFGbIoPJibEsZuGOCjm9BHb6AewwAAOAECAQAACAAAAgQCAAAQAAAAAAAAA AA==
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