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Home> Hot Product Listed 4   > 4-Methoxybenzaldehyde [3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothiazolidin-2-ylidene]hydrazone
5863-35-4 structure

4-Methoxybenzaldehyde [3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxothiazolidin-2-ylidene]hydrazone

Iupac Name:2-hydroxypropane-1,2,3-tricarboxylic acid;1-[2-[4-[(E)-1-(4-methoxyphenyl)-2-nitro-2-phenylethenyl]phenoxy]ethyl]pyrrolidine
CAS No.:5863-35-4
Molecular Weight:636.654
Molecular Formula:C22H23N3O3S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C27H28N2O4.C6H8O7/c1-32-24-13-9-21(10-14-24)26(27(29(30)31)23-7-3-2-4-8-23)22-11-15-25(16-12-22)33-20-19-28-17-5-6-18-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,7-16H,5-6,17-20H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b27-26+;
InChkey
LHAPNDAERSFWSC-JGUILPGDSA-N
Canonical Smiles
COC1=CC=C(C=C1)C(=C(C2=CC=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)OCCN4CCCC4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Isomers Smiles
COC1=CC=C(C=C1)/C(=C(\C2=CC=CC=C2)/[N+](=O)[O-])/C3=CC=C(C=C3)OCCN4CCCC4
Properties
Density
1.248
Safety and Handling
Safety Statements
Moderately toxic by ingestion. An experimental teratogen. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
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:636.654g/mol
  • Molecular Formula:C22H23N3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:636.232
  • Monoisotopic Mass:636.232
  • Complexity:860
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:200A^2
  • Heavy Atom Count:46
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB/PAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgAECAAADEzhmAYyDoMQRgCJ AiTSSwKCCAAgIAAoiAFODIgPJjaEsRuHeCDl4BGZqAfb5uAOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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