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Home> Hot Product Listed F   > F2135-0952
108507-42-2 structure

F2135-0952

Iupac Name:(2R)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
CAS No.:108507-42-2
Molecular Weight:169.224
Molecular Formula:C22H25N5O4S2 (isomer)
Names and Identifiers
Synonyms

AKOS015956411 ethyl 8-(4-fluorophenyl)-4-oxo-4,6,7,8-tetrahydroimidazo[2,1-c][1,2,4]triazine-3-carboxylate ethyl 8-(4-fluorophenyl)-4-oxo-6h,7h-imidazolidino[2,1-c][1,2,4]triazine-3-carboxylate MCULE-1977079565 MOLPORT-009-688-853 ZINC34936023

Inchi
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6?,7?,8-/m1/s1
InChkey
CQYBNXGHMBNGCG-KAVNDROISA-N
Canonical Smiles
C1CCC2C(C1)CC(N2)C(=O)O
Properties
Vapour
7.54E-05mmHg at 25°C
Refractive Index
1.507
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 108507-42-2 EC: F2135-0952 ·ECHA C&L Inventory for CAS: CAS: 108507-42-2 EC: F2135-0952
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:169.224g/mol
  • Molecular Formula:C22H25N5O4S2
  • Compound Is Canonicalized:True
  • Exact Mass:169.11
  • Monoisotopic Mass:169.11
  • Complexity:193
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:49.3A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgAAAAAHgAQCAAADSjBgAQACALAAgAI AACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAAGY2aGeAAAAAAAAAAAAAAAAAAQAAAAAAAAA AA==
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