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Home> Hot Product Listed F   > F5834-0128
146725-34-0 structure

F5834-0128

Iupac Name:methyl (1S,3S,4S,5R)-3-(3,4-dichlorophenyl)-8-azabicyclo[3.2.1]octane-4-carboxylate
CAS No.:146725-34-0
Molecular Weight:314.206
Molecular Formula:C16H24N4O2 (isomer)
Names and Identifiers
Synonyms

2,5-dimethyl-n-(4-methyl-5-oxo-2,3,4,5-tetrahydrobenzo[f][1,4]oxazepin-7-yl)furan-3-carboxamide AKOS024521488 MCULE-9342017022 MOLPORT-009-744-692 VU0523046-1 ZINC38677916

Inchi
InChI=1S/C15H17Cl2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3/t9-,10+,13+,14-/m0/s1
InChkey
JFUNLJPTPCQLIR-PJQZNRQZSA-N
Canonical Smiles
COC(=O)C1C2CCC(N2)CC1C3=CC(=C(C=C3)Cl)Cl
Isomers Smiles
COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1C3=CC(=C(C=C3)Cl)Cl
Properties
Vapour
7.46E-07mmHg at 25°C
Refractive Index
1.557
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:314.206g/mol
  • Molecular Formula:C16H24N4O2
  • Compound Is Canonicalized:True
  • Exact Mass:313.064
  • Monoisotopic Mass:313.064
  • Complexity:379
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:38.3A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:4
  • 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: AAADceByMAAGAAAAAAAAAAAAAAAAAWAAAAA8QAAABgAAAAABAAAAHgIQAAAADSrBmCYyCILABACI AiDSCAACAAAgBQAIisEIAogIIDqBkxCEIAAmkACIiAeY2eOehAAAIAAAAAQIAABAAAAACAAAAAAA AA==
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