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Home> Hot Product Listed S   > STK654991
78914-69-9 structure

STK654991

Iupac Name:[(3S)-1-benzylpyrrolidin-3-yl]methanol
CAS No.:78914-69-9
Molecular Weight:191.274
Molecular Formula:C21H18N4O3 (isomer)
Names and Identifiers
Synonyms

5-fluoro-2,5'-dioxo-3'-phenyl-1-(prop-2-en-1-yl)-4',6'-dihydrospiro[indole-3,7'-thieno[3,2-b]pyridine]-2'-carboxylic acid 5-fluoro-5'-hydroxy-2-oxo-3'-phenyl-1-(prop-2-en-1-yl)-1,2-dihydro-6'h-spiro[indole-3,7'-thieno[3,2-b]pyridine]-2'-carboxylic acid AKOS005585784 AKOS032408909 BG00805317 MCULE-7477211337 MOLPORT-008-318-206 MOLPORT-008-354-621 STOCK6S-94746

Inchi
InChI=1S/C12H17NO/c14-10-12-6-7-13(9-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m0/s1
InChkey
QPQQBJDSKDWQMJ-LBPRGKRZSA-N
Canonical Smiles
C1CN(CC1CO)CC2=CC=CC=C2
Properties
Refractive Index
1.563
HS Code
2933990090
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:191.274g/mol
  • Molecular Formula:C21H18N4O3
  • Compound Is Canonicalized:True
  • Exact Mass:191.131
  • Monoisotopic Mass:191.131
  • Complexity:166
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:23.5A^2
  • Heavy Atom Count:14
  • 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: AAADceByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAACAAADQDhmAYwAIMAAgCA AiBCAACCAAAgAAAIiAAIBIgIMCKAkRGEYAhmgACIiAcwgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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