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STK131522 structure
STK131522 structure

STK131522

Iupac Name:(2E,4E)-hexa-2,4-dienoic acid
CAS No.:22500-92-1
Molecular Weight:112.13
1. Names and Identifiers
1.1 Name
STK131522
1.2 Synonyms

AC1MPEMD AKOS003345038 BG01615219 MCULE-7235669846 MOLPORT-001-585-713 n-(4-ethoxyphenyl)-4-(2-methylpropanamido)benzamide n-(4-ethoxyphenyl)-4-(2-methylpropanoylamino)benzamide n-(4-ethoxyphenyl)-4-[(2-methylpropanoyl)amino]benzamide n-{4-[n-(4-ethoxyphenyl)carbamoyl]phenyl}-2-methylpropanamide n~1~-(4-ethoxyphenyl)-4-(isobutyrylamino)benzamide ST50631226 ZINC4715428

1.3 CAS No.
22500-92-1
1.4 CID
643460
1.5 Molecular Formula
C8H11N5O4S (isomer)
1.6 Inchi
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
1.7 InChkey
WSWCOQWTEOXDQX-MQQKCMAXSA-N
1.8 Canonical Smiles
CC=CC=CC(=O)O
1.9 Isomers Smiles
C/C=C/C=C/C(=O)O
2. Properties
2.1 Melting Point
274.1 °F (NTP, 1992)
2.2 Vapour
0.02mmHg at 25°C
3. Safety and Handling
3.1 Risk Statements
R36/38
3.2 Safety Statements
S24/25
4. 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

5. Computational chemical data
  • Molecular Weight:112.13g/mol
  • Molecular Formula:C8H11N5O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.3
  • Exact Mass:112.052
  • Monoisotopic Mass:112.052
  • Complexity:123
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCI ACDSCAAAAAAAAAAICAAAAEAIBAAAAQAAEAAAAAAAkYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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