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Home> Hot Product Listed M   > Methanesulfonamide,N-methyl-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]-
165800-03-3 structure

Methanesulfonamide,N-methyl-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]-

Iupac Name:N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CAS No.:165800-03-3
Molecular Weight:337.351
Molecular Formula:C22H26N4S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C16H20FN3O4/c1-11(21)18-9-13-10-20(16(22)24-13)12-2-3-15(14(17)8-12)19-4-6-23-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1
InChkey
TYZROVQLWOKYKF-ZDUSSCGKSA-N
Canonical Smiles
CC(=O)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
Isomers Smiles
CC(=O)NC[C@H]1CN(C(=O)O1)C2=CC(=C(C=C2)N3CCOCC3)F
Properties
Melting Point
176-178oC
Vapour
1.08E-13mmHg at 25°C
Refractive Index
1.553
Alpha
D20 -9° (c = 0.919 in chloroform)
HS Code
29419000
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
36
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:337.351g/mol
  • Molecular Formula:C22H26N4S
  • Compound Is Canonicalized:True
  • Exact Mass:337.144
  • Monoisotopic Mass:337.144
  • Complexity:472
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:71.1A^2
  • Heavy Atom Count:24
  • 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: AAADceB7OQAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHwAQAAAACBzhkA4yyIPABACI ACVSWACCAAAhAgAIiIAIZIgKICLA0ZGPIAhglgDYyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAA AA==
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