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2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2,4-dinitrophenyl)- structure
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2,4-dinitrophenyl)- structure

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2,4-dinitrophenyl)-

Iupac Name:1-methyl-4-phenylpiperazine
CAS No.:3074-43-9
Molecular Weight:176.25814
1. Names and Identifiers
1.1 Name
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2,4-dinitrophenyl)-
1.2 Synonyms

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-(2,4-dinitrophenyl)- 5-Butyl-5-(2,4-dinitrophenyl)pyrimidine-2,4,6(1H,3H,5H)-trione 62370-91-6 CTK2C1363 DTXSID90618810

1.3 CAS No.
3074-43-9
1.4 CID
200991
1.5 Molecular Formula
C33H30N4O8 (isomer)
1.6 Inchi
InChI=1S/C11H16N2/c1-12-7-9-13(10-8-12)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
1.7 InChkey
WQDDXVGJRSTLED-UHFFFAOYSA-N
1.8 Canonical Smiles
CN1CCN(CC1)C2=CC=CC=C2
1.9 Isomers Smiles
CN1CCN(CC1)C2=CC=CC=C2
2. 3D Conformer
3. Properties
3.1 Refractive Index
1.546
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:176.25814g/mol
  • Molecular Formula:C33H30N4O8
  • XLogP3-AA:1.5
  • Exact Mass:176.131349
  • Monoisotopic Mass:176.131349
  • Complexity:144
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:6.5
  • Heavy Atom Count:13
  • 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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