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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-,...
5392-10-9 structure

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

Iupac Name:2-bromo-4,5-dimethoxybenzaldehyde
CAS No.:5392-10-9
Molecular Weight:245.072
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/C9H9BrO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-5H,1-2H3
InChkey
UQQROBHFUDBOOK-UHFFFAOYSA-N
Canonical Smiles
COC1=C(C=C(C(=C1)C=O)Br)OC
Properties
Density
1.434
Melting Point
148-152℃
Boiling Point
°Cat760mmHg
Refractive Index
1.567
Flash Point
340.7 639.7 ºC at 760 mmHg
HS Code
2913000090
Safety and Handling
Safety Statements
S24/25
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:245.072g/mol
  • Molecular Formula:C8H9N2NAO3S
  • Compound Is Canonicalized:True
  • Exact Mass:243.974
  • Monoisotopic Mass:243.974
  • Complexity:174
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:35.5A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgBAAAABrASgmAIyBoAABACI AihSgAACCAAkIAQAiAEGiOgNJjKENRqAMSIkwBEKq5eKzBDOIBABAIAAwABAIAIBAAGAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-571-87396430
  • Fax:86-571-87396431
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:+86-025-58535435
  • Fax:
  • Tel:86-312-18103315327
  • Fax:86-312-18103315327
  • Tel:86-27-87465837
  • Fax:86-27-87772287
  • Tel:86-21-61723543
  • Fax:86-21-33250189
  • Tel:86-311-66600578
  • Fax:86-311-66600576
  • Tel:+86-10-51280831 86-10-88459036 +86-10-80929938
  • Fax:+86-10-51280832; 88459036
 
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