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Home> Hot Product Listed F   > F6089-6374
251097-65-1 structure

F6089-6374

Iupac Name:4-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CAS No.:251097-65-1
Molecular Weight:339.329
Molecular Formula:C20H21FN4S (isomer)
Names and Identifiers
Synonyms

1-(3-bromophenyl)-n-((4-(4-methoxyphenyl)tetrahydro-2h-pyran-4-yl)methyl)-5-oxopyrrolidine-3-carboxamide AKOS024531634 MCULE-2308518456 MOLPORT-019-829-925 sr-01000926784 SR-01000926784-1 VU0531668-1

Inchi
InChI=1S/C13H16F3NO4S/c1-8(2)6-11(12(18)19)17-22(20,21)10-5-3-4-9(7-10)13(14,15)16/h3-5,7-8,11,17H,6H2,1-2H3,(H,18,19)
InChkey
PGVOZRMIHHGLDI-UHFFFAOYSA-N
Canonical Smiles
CC(C)CC(C(=O)O)NS(=O)(=O)C1=CC=CC(=C1)C(F)(F)F
Properties
Melting Point
140-142°
Vapour
9.96E-09mmHg at 25°C
Refractive Index
1.497
Safety and Handling
HazardClass
IRRITANT
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 251097-65-1 EC: F6089-6374 ·ECHA C&L Inventory for CAS: CAS: 251097-65-1 EC: F6089-6374
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:339.329g/mol
  • Molecular Formula:C20H21FN4S
  • Compound Is Canonicalized:True
  • Exact Mass:339.075
  • Monoisotopic Mass:339.075
  • Complexity:485
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:91.8A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceByOYBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwQQSAAADSjB2BQyCYBAAgKI AiDSCHBCABAgAAAIiJmAAIgKIDKAkRCAYAAkkAAIiAeIgAAOAAAAgAAAAAAAAAEAAAAAAAAAAAAA AA==
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