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Home> Hot Product Listed 7   > 7T-0077
13548-68-0 structure

7T-0077

Iupac Name:8-chloro-3,7-dihydropurine-2,6-dione
CAS No.:13548-68-0
Molecular Weight:186.55592
Molecular Formula:C11H12CLN3OS (isomer)
Names and Identifiers
Synonyms

2-({4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl}methylene)malononitrile 2-({4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl}methylidene)propanedinitrile 2-[[4-[(2-chloro-1,3-thiazol-5-yl)methoxy]-3-methoxyphenyl]methylidene]propanedinitrile AC1LSBSI AKOS005099755 MCULE-4668386660 MOLPORT-002-878-715 ZINC1399361

Inchi
InChI=1/C5H3ClN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h1H,(H2,7,8,9,10,11,12)
Canonical Smiles
C12=C(NC(=O)NC1=O)N=C(N2)Cl
Properties
Refractive Index
1.987
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:186.55592g/mol
  • Molecular Formula:C11H12CLN3OS
  • XLogP3-AA:0.2
  • Exact Mass:185.994453
  • Monoisotopic Mass:185.994453
  • Complexity:246
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:86.9
  • Heavy Atom Count:12
  • 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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