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      Home> Encyclopedia >   /  Organic Intermediates  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceuticals and Biochemicals  /  Laboratory Chemicals
      87-42-3 structure

      Adenosine5'-(tetrahydrogen triphosphate), P''-[1-(2-nitrophenyl)ethyl] ester (9CI)

      CAS No.:87-42-3
      Molecular Weight:154.55712
      1. Names and Identifiers
      1.1 Synonyms

      [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[1-(2-nitrophenyl)ethoxy]phosphoryl] hydrogen phosphate 1-(2-nitrophenyl)ethyl adenosine triphosphate A-1048 adenosine 5'-(tetrahydrogen triphosphate), p''-(1-(2-nitrophenyl)ethyl) ester adenosine5'-(tetrahydrogen triphosphate),p''-[1-(2-nitrophenyl)ethyl]ester(9ci) caged atp npe-caged atp p(3)-1-(2-nitro)phenylethyladenosine 5'-triphosphate SCHEMBL375098

      1.2 Inchi
      InChI=1/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)
      1.3 InChkey
      ZKBQDFAWXLTYKS-UHFFFAOYSA-N
      1.4 Canonical Smiles
      C1=NC2=C(N1)C(=NC=N2)Cl
      2. 3D Conformer
      3. Properties
      3.1 Density
      1.36
      3.2 Melting Point
      300℃
      3.3 Boiling Point
      420.7°Cat760mmHg
      3.4 Refractive Index
      1.739??
      3.5 Flash Point
      201.7°C
      3.6 HS Code
      2933990090
      4. Safety and Handling
      4.1 Risk Statements
      R22;R36/37/38
      4.2 Safety Statements
      S26;S36/37/39
      4.3 Hazard Note
      H302
      4.4 Transport
      HAZARD
      5. MSDS

      2.Hazard identification

      2.1 Classification of the substance or mixture

      Acute toxicity - Oral, Category 4

      2.2 GHS label elements, including precautionary statements

      Pictogram(s)
      Signal word

      Warning

      Hazard statement(s)

      H302 Harmful if swallowed

      Precautionary statement(s)
      Prevention

      P264 Wash ... thoroughly after handling.

      P270 Do not eat, drink or smoke when using this product.

      Response

      P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

      P330 Rinse mouth.

      Storage

      none

      Disposal

      P501 Dispose of contents/container to ...

      2.3 Other hazards which do not result in classification

      none

      6. Computational chemical data
      • Molecular Weight:154.55712g/mol
      • Molecular Formula:
      • XLogP3-AA:1.2
      • Exact Mass:154.004624
      • Monoisotopic Mass:154.004624
      • Complexity:131
      • Rotatable Bond Count:0
      • Hydrogen Bond Donor Count:1
      • Hydrogen Bond Acceptor Count:0
      • Topological Polar Surface Area:54.5
      • Heavy Atom Count:10
      • 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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