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MOLPORT-010-837-955 structure
MOLPORT-010-837-955 structure

MOLPORT-010-837-955

Iupac Name:8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CAS No.:5053-06-5
Molecular Weight:260.337
1. Names and Identifiers
1.1 Name
MOLPORT-010-837-955
1.2 Synonyms

AKOS021633078 F3411-7286 MCULE-4390171524 n-(2-chlorobenzyl)-2-((1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)thio)acetamide n-(2-chlorobenzyl)-2-[(1-ethyl[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)thio]acetamide n-[(2-chlorophenyl)methyl]-2-({1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl}sulfanyl)acetamide ZINC64949162

1.3 CAS No.
5053-06-5
1.4 CID
3344
1.5 Molecular Formula
C19H20N4O2S (isomer)
1.6 Inchi
InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)
1.7 InChkey
FVNFBBAOMBJTST-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3
1.9 Isomers Smiles
C1CN(CCC12CNC(=O)O2)CCC3=CC=CC=C3
2. Properties
3.1 Refractive index
1.591
3.1 Precise Quality
260.15200
3.1 PSA
41.57000
3.1 logP
2.07020
3. 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

4. Computational chemical data
  • Molecular Weight:260.337g/mol
  • Molecular Formula:C19H20N4O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:260.152477885
  • Monoisotopic Mass:260.152477885
  • Complexity:318
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:41.6
  • Heavy Atom Count:19
  • 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
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