Products
  • Products
  • Buy offers
  • Encyclopedia
  • Msds lib
  • Synthesis
  • Reach Info
  • Suppliers
Home> Hot Product Listed Z   > ZINC15859836
853297-17-3 structure

ZINC15859836

Iupac Name:benzyl 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CAS No.:853297-17-3
Molecular Weight:393.41
Molecular Formula:C7H7FO3S (isomer)
Names and Identifiers
Synonyms

(4-ethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate AKOS001542763 CCG-157731 MOLPORT-004-943-279 ST50804534

Inchi
InChI=1S/C20H22F3N3O2/c21-20(22,23)17-12-16(6-7-18(17)24)13-25-8-10-26(11-9-25)19(27)28-14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14,24H2
InChkey
QXENJSVNMPIBJG-UHFFFAOYSA-N
Canonical Smiles
C1CN(CCN1CC2=CC(=C(C=C2)N)C(F)(F)F)C(=O)OCC3=CC=CC=C3
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:393.41g/mol
  • Molecular Formula:C7H7FO3S
  • Compound Is Canonicalized:True
  • Exact Mass:393.166
  • Monoisotopic Mass:393.166
  • Complexity:503
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:58.8A^2
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:0
  • 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: AAADceB7MYAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwAQAAAADAjhmBYwyINABACI AiRCWACCAAAgAgAIiAAIbIgIZiKAsZmcMAhk1gGI6AeQwGAOCAACAAACAAAQAAQAAAQAAAAAAAAA AA==
Recommended Suppliers
  • Tel:86-571-85586718
  • Fax:86-571-85864795
  • Tel:+86-(21)-5417-6788
  • Fax:+86-(21)-5417-7952
  • Tel:852-29738324
  • Fax:+86-23-86092822
  • Tel:1-631-5046093
  • Fax:1-631-6147828
Recommended Suppliers
  • Tel:86-571-85586718
  • Fax:86-571-85864795
  • Tel:+86-(21)-5417-6788
  • Fax:+86-(21)-5417-7952
  • Tel:852-29738324
  • Fax:+86-23-86092822
  • Tel:1-631-5046093
  • Fax:1-631-6147828
 
<