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Home> Hot Product Listed M   > MOLPORT-007-393-990
33646-18-3 structure

MOLPORT-007-393-990

Iupac Name:dimethyl 2-(3-oxocyclohexyl)propanedioate
CAS No.:33646-18-3
Molecular Weight:228.244
Molecular Formula:C21H23N3O3S2 (isomer)
Names and Identifiers
Synonyms

1-(pyridine-3-sulfonyl)-n-[4-(1,3-thiazol-2-yl)phenyl]piperidine-4-carboxamide MCULE-3780305229 T6493062 Z361932224 ZINC40072719

Inchi
InChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3
InChkey
XRRVFMYYAGGSJO-UHFFFAOYSA-N
Canonical Smiles
COC(=O)C(C1CCCC(=O)C1)C(=O)OC
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:228.244g/mol
  • Molecular Formula:C21H23N3O3S2
  • Compound Is Canonicalized:True
  • Exact Mass:228.1
  • Monoisotopic Mass:228.1
  • Complexity:281
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Heavy Atom Count:16
  • 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
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