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Home> Hot Product Listed M   > MOLPORT-005-703-951
899425-95-7 structure

MOLPORT-005-703-951

Iupac Name:3-(4-methylphenyl)pyrrolidine
CAS No.:899425-95-7
Molecular Weight:161.248
Molecular Formula:C23H28CLN3O5S (isomer)
Names and Identifiers
Synonyms

MCULE-6021152318 methyl 4-[({[1-(3,4-dimethylphenyl)ethyl]carbamoyl}methyl)sulfanyl]-6-methyl-2-oxo-1,2-dihydropyrimidine-5-carboxylate T6238113 Z98982837

Inchi
InChI=1S/C11H15N/c1-9-2-4-10(5-3-9)11-6-7-12-8-11/h2-5,11-12H,6-8H2,1H3
InChkey
ZHJRWNCIVYOGSJ-UHFFFAOYSA-N
Canonical Smiles
CC1=CC=C(C=C1)C2CCNC2
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:161.248g/mol
  • Molecular Formula:C23H28CLN3O5S
  • Compound Is Canonicalized:True
  • Exact Mass:161.12
  • Monoisotopic Mass:161.12
  • Complexity:136
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12A^2
  • Heavy Atom Count:12
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccByAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHAAQAAAADQDBGAQyAILAAACA AiBCAAACAAAgAAAIiIAIAIgIICKAkRGEIAAgkACIiAcQgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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