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Home> Encyclopedia > Hot Product Listed 5   > 5-Pyrimidinecarboxylicacid, 1-(aminocarbonyl)-6-(3-chlorophenyl)-1,2,3,6-tetrahydro-4-methyl-2-oxo-,...
14588-08-0 structure

5-Pyrimidinecarboxylicacid, 1-(aminocarbonyl)-6-(3-chlorophenyl)-1,2,3,6-tetrahydro-4-methyl-2-oxo-,1-methylethyl ester

Iupac Name:palladium(2+);triphenylphosphane;diacetate
CAS No.:14588-08-0
Molecular Weight:749.092
Molecular Formula:C8H9N2NAO3S (isomer)
Names and Identifiers
Synonyms

5-pyrimidinecarboxylic acid, 1-(aminocarbonyl)-6-(3-chlorophenyl)-1,2,3,6-tetrahydro-4-methyl-2-oxo-, 1-methylethyl ester Reaxys ID: 4270421 SQ 32926

Inchi
InChI=1S/2C18H15P.2C2H4O2.Pd/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2(3)4;/h2*1-15H;2*1H3,(H,3,4);/q;;;;+2/p-2
InChkey
UVBXZOISXNZBLY-UHFFFAOYSA-L
Canonical Smiles
CC(=O)[O-].CC(=O)[O-].C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Pd+2]
Properties
Density
1.434
Melting Point
136℃
Boiling Point
°Cat760mmHg
Vapour
4.74E-05mmHg at 25°C
Flash Point
340.7 639.7 ºC at 760 mmHg
HS Code
28439000
Safety and Handling
Safety Statements
S24/25
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:749.092g/mol
  • Molecular Formula:C8H9N2NAO3S
  • Compound Is Canonicalized:True
  • Exact Mass:748.112
  • Monoisotopic Mass:748.112
  • Complexity:227
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:80.3A^2
  • Heavy Atom Count:47
  • 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:5
  • CACTVS Substructure Key Fingerprint: AAADcfB8OAMAAAAAAAgAAAAAAAAAAAAAAAAwYMGDAAAAAAABVAAAGggAAAAACACAkAAyCIAAACCI ACDSCAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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