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Home> Hot Product Listed T   > T6598505
13754-56-8 structure

T6598505

Iupac Name:1-(5,5-dioxophenothiazin-10-yl)-N,N-dimethylpropan-2-amine
CAS No.:13754-56-8
Molecular Weight:316.419
Molecular Formula:C24H19N5O4 (isomer)
Names and Identifiers
Synonyms

4-{[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]methyl}benzene-1-sulfonamide MCULE-5098246967 MOLPORT-009-533-802 Z318723676 ZINC44711309

Inchi
InChI=1S/C17H20N2O2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)22(20,21)17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3
InChkey
FDXKCOBAFGSMDJ-UHFFFAOYSA-N
Canonical Smiles
CC(CN1C2=CC=CC=C2S(=O)(=O)C3=CC=CC=C31)N(C)C
Properties
Melting Point
127-129 °C
Vapour
2.57E-09mmHg at 25°C
Refractive Index
1.605
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:316.419g/mol
  • Molecular Formula:C24H19N5O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.5
  • Exact Mass:316.125
  • Monoisotopic Mass:316.125
  • Complexity:455
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:49A^2
  • Heavy Atom Count:22
  • 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: AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHAQAAAAACCjBUAQywYMAAAqA ACRCQHDCAAAhChAIiBwIZIgIYGLgkZGUIAhggADoyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAA AA==
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