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Home> Hot Product Listed T   > T6661994
81801-12-9 structure

T6661994

Iupac Name:N-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]morpholine-4-carboxamide
CAS No.:81801-12-9
Molecular Weight:339.392
Molecular Formula:C20H20FN3O2 (isomer)
Names and Identifiers
Synonyms

1-[(5-chlorothiophen-2-yl)sulfonyl]-n-(3-ethylphenyl)pyrrolidine-2-carboxamide MCULE-5963036902 MOLPORT-009-162-688 Z240190632

Inchi
InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)
InChkey
DXPOSRCHIDYWHW-UHFFFAOYSA-N
Canonical Smiles
C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O
Properties
Refractive Index
1.571
Safety and Handling
Safety Statements
22-24/25
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 81801-12-9 EC: T6661994 ·ECHA C&L Inventory for CAS: CAS: 81801-12-9 EC: T6661994
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:339.392g/mol
  • Molecular Formula:C20H20FN3O2
  • Compound Is Canonicalized:True
  • Exact Mass:339.179
  • Monoisotopic Mass:339.179
  • Complexity:358
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:103A^2
  • Heavy Atom Count:24
  • 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: AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAQCAAACBThkAYxBoPABgCI ACBCEAACCAAgIAAIiIAOCIiPdiKGMRqXeCCu1hObuAfAQAAAAQAAAAAAAAACAAAAAAAAAAAAAAAA AA==
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