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6-((4-diethylamino-1-methylbutyl)aminomethyl)-5,8-dimethoxy-2,4-dimethylquinoline structure
6-((4-diethylamino-1-methylbutyl)aminomethyl)-5,8-dimethoxy-2,4-dimethylquinoline structure

6-((4-diethylamino-1-methylbutyl)aminomethyl)-5,8-dimethoxy-2,4-dimethylquinoline

Iupac Name:1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3H-indol-2-one
CAS No.:1150153-86-8
Molecular Weight:270.376
1. Names and Identifiers
1.1 Name
6-((4-diethylamino-1-methylbutyl)aminomethyl)-5,8-dimethoxy-2,4-dimethylquinoline
1.2 Synonyms

1,4-Pentanediamine, N4-((5,8-dimethoxy-2,4-dimethyl-6-quinolinyl)methyl)-N1,N1-diethyl- 80271-00-7 CTK5E7636 Dmaddq DTXSID101001127 N~4~-[(5,8-Dimethoxy-2,4-dimethylquinolin-6-yl)methyl]-N~1~,N~1~-diethylpentane-1,4-diamine

1.3 CAS No.
1150153-86-8
1.4 CID
49840264
1.5 EINECS(EC#)
279-433-4
1.6 Molecular Formula
C16H11BRF4O2 (isomer)
1.7 Inchi
InChI=1S/C17H22N2O/c1-18-13-6-4-7-14(18)11-15(10-13)19-16-8-3-2-5-12(16)9-17(19)20/h2-3,5,8,13-15H,4,6-7,9-11H2,1H3/t13-,14+,15?
1.8 InChkey
GIDZCNCCCWFCIN-YIONKMFJSA-N
1.9 Canonical Smiles
CN1C2CCCC1CC(C2)N3C(=O)CC4=CC=CC=C43
1.10 Isomers Smiles
CN1[C@@H]2CCC[C@H]1CC(C2)N3C(=O)CC4=CC=CC=C43
2. 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

3. Computational chemical data
  • Molecular Weight:270.376g/mol
  • Molecular Formula:C16H11BRF4O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:270.173213330
  • Monoisotopic Mass:270.173213330
  • Complexity:383
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:23.6
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:2
  • 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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