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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-,...
41263-74-5 structure

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

CAS No.:41263-74-5
Molecular Weight:196.162
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/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
InChkey
KSMLIIWEQBYUKA-UHFFFAOYSA-N
Canonical Smiles
CNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
Properties
Density
1.434
Melting Point
>300 °C
Boiling Point
°Cat760mmHg
Flash Point
340.7 639.7 ºC at 760 mmHg
HS Code
2922499990
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:196.162g/mol
  • Molecular Formula:C8H9N2NAO3S
  • Compound Is Canonicalized:False
  • XLogP3-AA:1.9
  • Exact Mass:196.048
  • Monoisotopic Mass:196.048
  • Complexity:238
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:95.2A^2
  • Heavy Atom Count:14
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUCAAADAiBmAQyyILQQgCJ AiTSSwCCAAAlAgAoiIEIfMoIZjLAlZGUcQhk0IFI2Ye82SOeCAAAQAAAACAQAACAAAAAQAAAAAAA AA==
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